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-1.6038 -0.4911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360B0F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 199.467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 67.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18413393163442167329 10863032 1 18128531750788631154 10906281 52 18335993038298981002 10930396 42 18121465070057376314 11421498 54 13623809376391393037 11578080 2 16771806995655773987 12035758 1 18409442583529036179 12156800 1 12868148393273181906 12166972 35 18343301492157399363 12422481 6 18265031661780918616 12788726 201 18188494567219328736 13004483 165 18263354811874968354 13134695 92 18409169908961212461 13140716 1 18055349394920257066 13540713 4 17697305228349503250 14028597 1 17532362076890659768 140371 6 18411425024421344865 14725015 67 18122621648272619858 14955137 171 18334861631748225330 15439362 3 18266450091905912957 15463212 79 16897923367258027992 15664445 248 18269009725015450468 15840311 113 17559688231070509467 16945 1 18411985801079096654 17349148 13 18060139834397647427 17980427 23 18199176463725912566 1813 80 17749391429975578142 20600515 1 18343028769659327972 20642791 178 18120936376499258800 20739085 24 18197522665273079873 21033648 29 18130208394604638945 22121540 332 17767374930311406857 229495 10 17700953493380787086 23419403 2 17199638819980116098 23559900 14 18338799038632188570 3380486 145 18410851058013751130 3493558 16 18201435912792697096 57527452 28 16009021766512008978 6004065 56 18338502123780779487 653340 110 17906448831645661992 9777508 108 17618220607462475976 9896288 288 17903618706597074698 9981440 41 17399794294684247265 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 697.77 8.6 6.56 1.48 5.77 11.74 -0.06 -4.22 -2.82 -3.59 1.45 -0.36 -0.15 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1540.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390 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 -0.11 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 0.11 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 13 1 1 hydrophobe 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