19592 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 22 22 22 19 20 23 45 23 5 7 10 24 6 25 26 8 27 28 9 11 9 29 30 12 13 14 15 31 16 32 17 33 18 34 16 35 36 19 37 19 38 21 22 23 39 40 41 42 43 44 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 10 24 3 1 2 5 10 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 3.3761 6.2312 5.9633 -2.2286 -2.789 -4.3108 -2.9665 -4.8283 -4.2001 -0.7212 -2.46 -4.8553 0.1341 -0.2148 -3.1282 -4.3214 1.5141 1.1651 2.0296 3.9937 3.7537 3.3871 5.4763 -2.4231 -2.4183 -2.4503 -4.678 -4.692 -5.9171 -4.6186 -1.535 -5.7949 -0.2532 -0.8719 -2.7161 -4.8412 2.1742 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10411042 1 17978510064370702735 10498660 4 18342451509297214161 10595046 47 18409165536943272982 10646746 165 18412261722652108706 10670039 82 18408037403473912976 10937287 8 17623299273489336977 11089746 13 17967531298726476604 11112241 14 14707489277699173284 11315181 36 17967816093269931990 11640471 11 18041284249521201467 12107183 9 17903350408063121578 12166972 35 17677053567683096317 12236239 1 18113614586261036162 12403259 415 17846494872275532712 12596602 18 17022905661451448185 12633257 1 16950555628028679304 12670546 177 16343696668592466428 12788726 201 18262509412203973651 13583140 156 17917992797662643566 13631057 29 18041840752782212923 13911987 19 16558753459547389664 14251764 38 18336833099158043332 14251764 75 17694509144183848153 14739800 52 18266718290921707264 15183329 4 18340491071838860566 15209294 21 17967814924985930350 15788980 27 17632858637780650950 17349148 13 17822012059565560223 17844677 252 18338524131145789646 17980427 23 18260555540927079309 193927 3 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17240488000445159131 6327066 14 18190454953602753149 6328613 192 17822305625761680076 633830 44 17967254225986061182 7808743 9 18339360747868043369 7970288 3 9797961975126505101 9981440 41 18334860506868272915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 13.22 2.5 1.15 12.69 0.95 0.18 4.1 -2.79 -3.55 0.11 0.41 -0.05 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.542 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 31 28 38 29 49 40 60 57 62 52 41 59 26 39 20 8 35 24 18 56 48 27 47 50 30 44 53 42 4 15 46 25 45 36 19 11 7 23 54 22 17 51 9 21 55 34 32 3 43 5 58 61 14 6 2 37 13 33 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 0.34 23 0.66 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.29 45 0.5 7 -0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 3 20 21 22 hydrophobe 6 10 13 14 17 18 19 rings 6 4 5 6 7 8 9 rings 6 7 9 11 12 15 16 rings 23 1 0 1 0 0 0 0 1 1