5719086 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 17 8 8 8 8 7 7 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 4 -1 7 1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 9 10 11 11 12 13 13 14 15 15 16 17 17 19 19 20 21 21 21 18 16 21 12 7 7 8 10 22 14 11 13 10 12 15 23 14 24 16 17 25 18 19 26 20 18 27 20 28 29 30 31 32 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 9 12 15 10 6 23 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 5.78 -4.8325 -2.1259 3.9043 5.6607 -0.0749 4.4201 1.3165 -2.3884 -1.0665 2.1872 -2.878 1.8325 3.5666 -3.3553 -4.362 3.2119 4.0791 -4.6696 -5.1702 -5.0356 -0.3593 -0.737 1.7596 1.2114 -3.0044 3.5956 -5.3918 -6.2483 -5.3894 -4.1034 -5.8003 1.2045 -1.8848 -1.3831 -2.6662 -1.3566 0.2946 -1.5284 0.4971 0.9986 1.2147 -0.5932 -0.4157 1.7906 -0.3914 2.0753 -0.594 1.9927 0.9017 1.8223 0.4738 -2.4526 -0.6755 2.2433 -1.5903 2.6777 3.0992 3.0066 2.6303 0.3513 -3.4791 -2.4901 -1.9037 -0.1525 0.3105 0.2106 0.1781 0.0395 0.0399 0.0793 -0.0073 0.0436 -0.0033 0.0542 0.1576 -0.1137 0.0095 -0.0116 0.2056 -0.1585 -0.0968 0.0377 0.1472 -0.9696 0.116 -0.0854 0.1379 -0.1654 -0.0941 -0.2409 -0.0038 0.1827 -0.8347 -1.544 -1.5303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057442E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410294752280012084 10616163 171 18340208599902444063 11405975 8 18341052934701508121 11796584 16 18201722803833313310 12107183 9 17906736899280946032 12236239 1 18272371983927517988 12596602 18 17560805463332408960 13073987 5 18410576184180157128 13167823 11 18410572885660935367 14251764 18 18272656749249980785 14341114 176 18410580560752026377 15196674 1 18410012134709657608 15250474 111 18412254060510379615 15352361 1 18410012134715140256 15788980 27 18260271832319486528 17492 89 18410293627051425483 17834072 33 18409731768072094060 17844677 252 18410863143920145593 17857418 61 18410008844854555055 1813 80 16877948217646492588 18681886 176 18341893052249011880 200 152 18272089409149074857 20028762 73 18343860026642834830 20645477 70 18411421666336869022 21065198 48 18412829092190505913 21065198 57 18410855447518112193 21267235 1 18409457985144238865 220451 1 18412555305141919129 221490 88 18335427897516697312 23402539 116 18409726292305328973 23559900 14 18340197583575275425 239999 70 18272094864606828078 3004659 81 18260832553896784346 335352 9 18337954498550673877 338550 245 18408888455670588350 3545911 37 18410295817410912872 4073 2 18113907086465989554 4214541 1 18410012113588638785 5104073 3 18412545400936753425 542803 24 17489591147036230625 559249 180 18336543807609190619 5924683 9 18343299297550488727 633830 44 17023192612611758913 6431902 208 18337109098378408059 67856867 119 18337110176230628604 7495541 125 17917990620008612648 77779 3 18409731763719286369 7970288 3 17905888081375496154 9709674 26 18334863861063202611 9971528 1 17894353272159445516 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 400.6 14.66 2.59 0.66 2.45 0.9 0.05 3.56 0.5 -0.61 0.19 -0.26 0.08 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 851.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 12 5 9 8 7 3 6 11 4 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.18 10 -0.05 11 -0.15 12 0.54 13 -0.15 14 0.13 15 -0.15 16 0.09 17 -0.15 18 0.18 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.6 7 0.91 8 0.1 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 6 8 11 13 14 17 18 rings 6 9 12 15 16 19 20 rings 21 0 0 0 1 1 0 0 1 3