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14405178495707213850 28498 318 9511464424972558378 3092352 35 16845572019598052678 335507 130 18260269681052678367 3711267 37 17632301207013712776 44280117 145 18340206418597615167 45270241 37 18131074836428822918 4625314 4 18060418049615493438 5758199 1 18260265235365998554 59682541 35 18040154032829328610 6081469 158 8934999269800538642 6201320 215 13623792897124761471 6201320 82 14476138679279736139 636775 72 18271526382836438377 67123 10 18343019995373698479 9663363 56 17167579394041297223 9953998 17 18335421283863381031 9962374 69 16009035037386297039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.09 40.55 1.92 1.23 36.95 0.07 -0.15 13.36 10.32 -1.96 0.2 -0.79 0.37 2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.286 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 3 15 21 7 24 19 8 22 4 2 5 25 20 16 12 23 13 11 18 14 9 10 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.57 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.14 22 0.14 23 0.62 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.55 4 0.14 42 0.15 46 0.15 50 0.15 51 0.15 52 0.15 53 0.15 57 0.37 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 donor 3 4 10 11 hydrophobe 6 24 25 26 27 28 29 rings 6 4 5 6 7 8 9 rings 29 0 0 0 4 4 0 0 1 4