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-0.9207 2.1899 3.4761 2.333 -1.5083 -0.6942 -0.2342 0.291 -0.4415 0.9528 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002EF32C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 147.5557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12607402200249153314 10319926 262 14836130965981030875 10622 236 18194955249872719466 10670039 82 15502363513781520093 10693767 8 18336537227799135610 11089746 13 12540700344519454982 11135926 11 18264781032874692668 12166972 35 18202843266533254888 12236239 1 17918000494043506473 12422481 6 16916514648931806975 12596602 18 16128654167125833283 12760667 363 18343303669589773785 13533116 47 18343301500357236144 13782708 43 17458347455018448363 14347332 77 18341328907724820565 14931854 50 18040437664112139570 15183329 4 17385997356311313633 15188451 53 15841259446487948229 15238133 3 12324246061965151166 15320294 125 17274821385594963949 17134984 74 18260541251661023434 17349148 13 17988648492662573187 17780758 139 16343705435311489315 19958102 18 17894910694110278379 20567600 247 18343858926977582799 20775438 99 17979892119683100239 21033650 10 15864064348192760213 22061861 79 18260823826370336215 221357 26 18186795885651630965 22393880 68 17313379058814519131 23522609 53 17843994582755713113 23559900 14 18114179773902935961 23569914 152 17540220209269645103 2748736 6 10881691225285685310 2838139 119 12468359054759019207 3004659 81 18409721885283696225 314194 84 18342739611155144442 34797466 226 17023465360831680717 351380 3 18060699507032149959 3882209 13 16957570275585489050 4015057 19 18262244416504717553 4017518 198 15017076095790106506 445580 204 13695860407302671583 46194498 28 17096382772398286908 463206 1 18059285565218038863 4938544 92 16702027422834101185 50742298 180 14762066883566465461 5104073 3 16200144413522213547 59682541 52 18260260862967484924 6608658 132 14056988417904652879 7970288 3 18273206495857262679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 554.29 19.31 2.64 1.71 0.55 0.3 0.02 11.89 -4.69 -3.83 -0.52 3.77 0.13 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 19 9 31 44 50 28 15 57 42 34 23 29 59 41 39 51 56 17 55 18 8 32 21 52 24 37 43 20 30 11 53 54 5 4 26 60 38 13 22 58 46 14 10 45 16 2 35 36 49 12 7 47 48 40 3 25 33 6 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.36 10 0.37 11 0.37 12 0.37 13 0.1 14 0.72 15 0.08 16 -0.15 17 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.84 6 -0.62 7 -0.62 8 -0.9 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 14 cation 6 13 15 16 20 21 22 rings 6 17 18 23 24 25 26 rings 6 4 5 9 10 11 12 rings 6 6 7 14 17 18 19 rings 29 0 0 0 0 0 0 0 1 3