5032206 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 22 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 31 33 33 34 34 35 35 36 36 37 37 21 23 38 22 30 31 32 9 21 22 15 21 32 33 68 10 11 39 12 40 41 13 42 43 14 44 45 14 46 47 48 49 16 17 50 18 51 52 19 53 54 20 55 56 20 57 58 59 60 23 24 25 61 26 27 28 62 29 63 30 64 30 65 32 66 67 34 35 36 69 37 70 38 71 38 72 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 23 1 22 24 25 61 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 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2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18412257363635025684 10533779 47 14979693073701715180 11497681 19 18338518530107639156 117089 54 18268993073190256215 12013929 94 18411421734471296361 1361 4 18337953381547550537 13692114 37 18410288147421664274 14118638 360 18411983520704215537 15150948 74 18334573563933736559 15347591 1 18194119612139732861 15399244 38 18410851080080184991 15475509 35 18201147819830389673 15776043 110 18202562891584805463 16067689 302 18409730639160788143 18365409 1 18339927134317275078 19841028 212 18264487296013895395 20105231 36 17918000460374871476 2026 5 18408038494854379763 20775438 99 18115878399721053162 21197605 99 18410853223120620474 23569917 315 18267867182627702594 23576562 1 13912899704144404349 2838139 119 9151163252022185801 4173938 188 18202277043904360376 4461854 278 17489590095111947175 45266715 3 17894629245008711419 50009960 94 17753034021614644642 54039377 194 18343022211946497997 58902169 19 11458427959302765233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 746.05 33.92 5.75 1.34 78.31 8.67 -0.05 13.86 -3.32 -7.47 0.55 -0.22 0.27 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1584.802 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 418.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 28 31 22 24 16 30 26 25 6 12 20 9 13 10 2 17 15 11 18 27 3 21 8 19 32 14 29 34 33 23 4 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 15 0.25 2 -0.19 21 0.65 22 0.62 23 0.12 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.34 32 0.57 33 0.12 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 4 -0.36 5 -0.57 6 -0.42 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 68 0.37 69 0.15 7 -0.7 70 0.15 71 0.15 72 0.15 8 -0.55 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 21 22 23 rings 6 15 16 17 18 19 20 rings 6 25 26 27 28 29 30 rings 6 33 34 35 36 37 38 rings 6 9 10 11 12 13 14 rings 38 0 0 0 1 0 1 0 1 2