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-1.8129 -1.6181 -0.4774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360963300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 199.0069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18413393159173593281 10863032 1 18128531750793899410 10906281 52 18335994137810595778 10930396 42 18121465074352356594 11421498 54 13623809376386118277 11578080 2 16771806999945466531 12035758 1 18409722958957176323 12156800 1 12796090803540790266 12166972 35 18343301496447091907 12422481 6 18265593512222705728 12788726 201 18188494567214053976 13004483 165 18263354811874968346 13134695 92 18409169908950662957 13140716 1 18055069019439349922 13540713 4 17697306323560940966 14028597 1 17532362076901150800 140371 6 18411425028737411169 14725015 67 18122903123259873514 14955137 171 18334580152402765826 15439362 3 18266450091900638205 15463212 79 16897923367242203752 15664445 248 18269009725020731708 15840311 113 17559688231075797211 16945 1 18339928207051718222 17349148 13 18060139838682071723 17980427 23 18199176468020873366 1813 80 17749391429970303390 20600515 1 18343310244636038636 20642791 178 18120936376499271776 20691752 17 18198081186909880290 20739085 24 18197523764789975905 21033648 29 18129926919627934777 22121540 332 17767374930358866585 229495 10 17773292566690418932 23419403 2 17199920299256997370 23558518 356 17831019031609164284 23559900 14 18338800142428201522 3380486 145 18410852153219888122 3493558 16 18201434813291631817 57527452 28 16008739196323945080 6004065 56 18338783594509963191 653340 110 17906448831619281728 9777508 108 17618220607462462984 9896288 288 17903900181573772354 9981440 41 17399794294673684769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.7 8.42 6.59 1.46 6.4 11.84 -0.03 -4.28 -2.38 -3.8 1.34 -0.27 -0.13 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1537.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.28 13 0.27 17 -0.14 18 0.14 19 0.28 2 -0.36 20 0.27 21 -0.14 22 0.08 23 0.37 25 -0.19 27 0.18 28 0.08 29 -0.2 3 -0.56 30 -0.2 31 0.28 32 -0.15 4 -0.68 5 -0.53 53 0.1 57 0.4 58 0.1 59 0.1 6 -0.81 60 0.1 61 0.1 65 0.15 75 0.45 8 0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 cation 4 24 33 34 35 hydrophobe 5 2 8 10 17 22 rings 6 17 21 22 27 28 32 rings 6 6 7 8 13 16 20 rings 6 7 8 13 17 18 21 rings 8 7 8 9 10 11 12 14 15 rings 35 7 7 0 0 0 0 0 1 2