3336 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 7 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 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 4 7 31 3 5 6 25 4 26 27 28 29 10 12 11 13 8 9 30 14 15 32 33 34 16 35 17 36 18 37 19 38 22 39 23 40 20 41 21 42 20 43 21 44 45 46 24 47 24 48 49 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 7 1 8 9 30 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 46 47 48 49 -1.5984 1.6539 0.6952 -0.746 3.1056 1.1973 -2.9737 -3.544 -3.8236 4.1086 1.6145 3.3646 0.3815 -3.1366 -4.4578 5.4358 1.1967 4.6915 -0.0363 5.7272 0.3713 -3.661 -4.9824 -4.584 1.6436 0.658 1.0627 -1.086 -0.7547 -2.9805 -1.244 -4.856 -3.4267 -3.8565 3.8907 2.2331 2.5964 0.0616 -2.4422 -4.7753 6.2421 1.5086 4.9194 -0.6792 6.7604 0.0445 -3.3553 -5.7015 -4.9933 2.3597 0.4111 1.4889 1.3132 0.6155 -1.0173 2.2006 0.8611 3.3655 0.1963 -1.6438 1.2118 -1.6392 0.3028 0.2292 0.3827 -2.952 1.3982 -2.9473 0.9836 -3.6036 -0.9301 -1.0037 -1.5834 0.5611 1.4326 2.4888 0.3194 1.3685 2.2562 3.2745 3.284 4.3259 3.3898 -0.2736 -1.166 1.5326 -1.14 0.7976 0.6735 0.0592 -3.4613 1.8619 -3.4546 1.1275 -4.6215 -1.379 -1.5123 -2.5427 -0.0316 -0.6644 -0.0934 -0.5857 -0.2412 -0.3965 -0.4816 -0.0599 0.0312 -1.0881 0.7592 0.9739 -1.3183 1.1379 -0.8834 -0.701 1.0044 1.3609 -1.0733 0.5234 0.0881 1.5258 -0.4955 0.7091 -1.7556 1.0016 -0.3597 -0.2998 -1.6815 -1.5793 -0.3094 -0.3269 -0.3166 1.1268 -2.0423 1.5094 1.6661 -2.2279 1.8105 -1.822 -1.3527 1.9116 2.3164 -1.7866 0.8254 0.2796 2.4664 -1.1311 1.0117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D0800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.1583 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17978766207318630794 10366900 7 18412536613950753249 10616163 171 18408890607665201829 1100329 8 18122058964469117757 11488393 25 17772485503460055014 12422481 6 18264190445233944562 12596602 18 16951127412413207048 12788726 201 17901673992481163334 12839892 36 18261099752001328770 12930653 34 18339081493136080677 13140716 1 17976538639145543106 13402501 40 18411140281438414131 14178342 30 18262527996168429013 14251751 93 18343582957953416247 14787075 74 18059570364309428480 14790565 3 18336270123751251564 14866123 147 18338505448318367530 17349148 13 17676214579928567341 17980427 23 17530977885697575772 18681886 176 18260269689732660428 19591789 44 18339080389587928934 20028762 73 18199468942409550351 20197701 30 18412259536962290818 20261772 1 18340207504553570366 20681651 13 18200595774951608361 21033648 29 18201707471075029864 22393880 68 18268998583036451365 22956985 138 17752759139676737074 23559900 14 17907568138819766859 392239 28 18342739671332159529 463206 1 18121500426328616623 469060 322 17970325204727516591 474229 33 18409730690035094974 5104073 3 18338799992115065233 5309563 4 18265340693594990571 59755656 215 18408318870282721325 6442390 28 18411136940022423054 81228 2 18050268560863586716 9709674 26 18194122911259483663 9981440 41 18260268538522962203 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.93 11.5 3.62 1.27 3.05 1.59 -0.16 -4.85 -1.24 -1.92 -0.08 0.17 0.3 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.319 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 35 45 39 31 49 50 7 36 30 2 11 43 28 42 37 41 24 48 40 23 29 14 22 18 6 38 4 25 32 47 12 9 27 10 17 13 5 21 16 33 46 8 15 19 26 34 44 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.9 10 -0.15 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 -0.15 2 0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 31 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 6 -0.14 7 0.41 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 6 5 10 12 16 18 20 rings 6 6 11 13 17 19 21 rings 6 8 14 15 22 23 24 rings 24 1 0 1 0 0 0 0 1 1