51360037 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 8 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 23 23 25 25 26 27 27 27 28 28 28 14 26 22 27 24 28 24 7 11 12 9 11 8 9 10 29 30 14 13 17 15 16 31 19 20 23 18 32 18 24 21 33 34 22 35 36 37 38 22 39 25 40 26 41 42 43 44 45 46 47 48 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 -2.2427 -4.9303 6.0885 4.5775 1.6812 0.8806 0.3727 -0.2903 -0.0945 -1.5417 1.9443 2.6248 -2.589 -1.4595 3.26 3.8612 -1.633 4.1808 -3.7275 -2.5136 -2.7717 -3.8189 -2.1217 4.8556 -3.3937 -3.4179 -4.9579 7.177 0.3625 -0.5412 2.3353 3.5031 -0.828 5.1742 -4.5502 -2.58 -1.5848 -3.3358 -2.7747 -1.7456 -4.1931 -4.1565 -5.9138 -4.9304 -4.168 7.2278 7.066 8.1038 -2.0756 2.6058 0.7814 2.5308 -0.5421 -2.4658 -0.6199 0.4194 -1.8075 1.0102 -1.6918 0.4544 1.4858 -2.326 -1.835 0.3075 1.0713 -0.878 2.0223 1.4308 1.6075 2.0831 -3.1271 1.3502 -3.3853 -2.7237 2.6365 1.6809 1.2608 -0.0569 1.3145 -2.7133 0.7387 -0.9887 2.3944 0.3953 1.8833 1.9861 1.63 -3.4851 -3.9785 -2.6196 3.0815 1.6273 3.2787 2.4297 2.1617 1.1012 1.2196 -1.1321 0.0832 0.2105 0.073 -0.7411 0.4761 1.2895 -0.0357 0.6572 -0.6674 0.314 1.4465 0.1377 -1.1982 -0.1918 -0.7334 -0.9717 0.8451 2.9371 -1.3348 -0.5455 -0.7634 0.057 -0.1988 1.0071 -2.5584 0.3186 1.5361 2.2452 0.9029 -1.7858 -1.3821 -1.3934 1.4507 3.2862 3.2999 3.4023 -2.4192 -1.7118 -0.6184 1.7883 -2.8537 -2.9832 -2.9623 -0.4775 1.2952 0.3155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB12500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.6261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18334292033191016429 10670039 82 18049184425504067860 10688039 33 18117850013148442643 11045515 52 18052254291733278679 11101153 10 17828210114466025548 11135609 127 17611159591587836957 11135609 187 18271239409911036257 11578080 2 18408606937886467134 11582403 64 17387401355814672729 11725454 13 17459752506487860221 11961588 58 18261943073267218767 12107183 9 18116979002554995010 12422481 6 17976298800235980499 12788726 201 18265042716394307498 12969540 114 18115866296434290053 13140716 1 18341060605866721322 13540713 4 18341066141916172118 13583140 156 17749965362023050418 15324884 4 17680735639156769037 17357779 13 18198894993635551967 17980427 23 17458632267521903492 21033648 144 18341618071009418044 21033648 29 17823428110309678884 21049683 271 17621603143416392923 21236236 1 18340207496237844978 21304303 282 17676195888769004891 21521721 280 18339364042608976329 21641784 216 18118981422891048061 21756936 100 17417546734305539384 22182313 1 18130241418856402502 23227448 37 18409168822181616276 23559900 14 18129389194519290670 238 59 17759516673979450959 283562 15 18339361988728872803 350125 39 18126574641972059008 376196 1 17100016418279754157 4371632 12 16627966681323575480 4409770 3 18341324604431574583 469060 322 17676779763813615355 474 4 18200312113588513232 5104073 3 18413392038803814218 5171179 24 17628060506665972329 53917941 68 18334288752046816775 57527585 21 17275116028155932929 58260988 393 17895196657417276475 5969126 39 18196645414024559895 633830 44 17771075886697952865 6677587 24 16741374447187709365 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 12.08 4.09 1.74 18.22 2.2 -0.27 -9.74 2.4 -4.65 0.76 -2.73 -1.16 2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 65 47 64 38 3 37 12 18 10 59 61 62 48 63 16 28 25 26 4 9 60 42 49 40 31 53 50 1 41 39 32 35 20 36 54 13 56 27 43 30 19 55 7 51 5 44 15 14 52 11 57 46 58 29 6 17 24 45 33 21 34 22 8 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 10 -0.14 11 0.14 12 -0.18 13 -0.14 14 0.14 15 -0.11 16 0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.14 21 -0.15 22 0.08 23 -0.15 24 0.71 25 -0.15 26 -0.01 27 0.28 28 0.28 3 -0.43 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.33 6 -0.57 7 -0.33 8 0.32 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 5 6 11 cation 5 1 14 23 25 26 rings 5 5 6 7 9 11 rings 6 10 13 17 19 21 22 rings 6 5 11 12 15 16 18 rings 28 0 0 0 0 0 0 0 1 1