53495258 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 11 14 7 7 8 14 21 11 14 24 17 9 10 18 11 19 20 12 13 15 22 16 23 17 25 17 26 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 5 9 10 18 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 4.1345 3.8456 -5.1172 -4.8514 1.9172 3.9882 -4.3808 1.299 1.9478 -0.2024 3.4512 -1.0412 -0.7482 3.2873 -2.4257 -2.1326 -2.9714 1.5357 1.5803 1.7397 1.3625 -0.6306 -0.1118 5.0024 -3.0482 -2.5224 2.2083 -2.3857 0.1538 -0.2575 -1.1539 -0.084 -0.0338 0.1349 1.2181 0.0908 1.1901 0.297 -0.1562 -1.2891 0.2559 -0.1974 0.0086 0.3434 2.2085 1.0828 -1.9996 0.4906 -0.3288 -0.1496 0.421 -0.3948 -0.3007 -0.0027 0.8134 -1.3264 0.2108 -0.0484 -0.185 0.4884 -0.3693 0.3107 -0.2127 1.406 -0.9489 0.0546 1.2417 -1.1134 -0.018 1.5408 -0.0767 -1.4373 0.3067 2.3933 -1.8126 -0.048 2.1173 -2.1087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033045DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.0109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.794 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17988925582962977883 11132069 177 16298385777542944173 11287383 113 18113901597830074835 11471102 20 18334859428878459988 11543360 7 18337382838044477103 12236239 1 17918275350818141228 13167823 11 18343018891646380719 13538477 17 17775279512497103646 13544592 145 17603590698816194738 13581323 91 16702017543770944562 13760787 19 18202283653521385791 13760787 5 18272650143336876917 14251717 144 18410292497743740170 14386348 63 17313107449340731186 15219456 202 17822295712111555248 15342168 16 18043538428531075996 15375358 24 17313382361301614273 15848702 151 18333733490031912861 17834072 33 18340767134703032847 1813 80 18056492643049587894 18186145 218 17530682078704738729 19026448 4 17967534575586037435 19026448 5 18201440263989491377 19422 9 18130509651831552994 200 152 18413387614063968945 20279233 1 17458065971393351576 20645476 183 17987797548230568783 20645477 56 17603585278656981717 20645477 70 18335139769730902290 2255824 54 18411985737408935086 23048698 100 18343023293713227688 23402539 116 15697993016616228213 23532345 1 18336270136598820648 23532345 42 15339114658776885625 23557571 272 16732698329370477220 23559900 14 16298389028960112826 23598291 2 17986972777197493952 312423 11 18271260317399765728 449060 50 18114466759501911733 474 4 18127404781857230608 4990 188 17458344121928400331 522135 26 18411981356030161518 5281201 14 18187080616086756772 573450 72 17417812799271757883 633830 44 18040989614638069397 69090 78 17894629288037381563 77492 1 17989491809765397528 77779 3 18408886230892937093 8272917 22 18341057328168039718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.43 9.62 1.46 1.11 4.43 0.2 0.06 0.09 -1 -2.92 -0.09 1.09 -0.05 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 666.377 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 5 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 0.13 2 -0.57 21 0.37 22 0.15 23 0.15 24 0.37 25 0.15 26 0.15 3 -0.52 4 -0.52 5 -0.73 6 -0.49 7 0.91 8 0.44 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 donor 6 10 12 13 15 16 17 rings 6 5 6 8 9 11 14 rings 17 1 0 1 0 0 0 0 1 8