2762602 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 50 51 52 53 54 8 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 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 4 -1 6 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 23 24 24 25 25 26 28 28 28 29 29 29 30 30 30 31 31 31 11 12 27 54 27 32 32 18 28 29 19 30 31 9 10 13 11 14 12 15 16 17 20 23 21 33 22 34 18 35 19 36 21 22 24 27 37 38 25 39 26 40 26 41 32 42 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 49 50 51 52 53 54 2.7892 -2.4946 -0.4296 -6.2543 -6.1089 1.6711 4.114 -0.0028 0.4005 1.049 1.833 2.392 -1.4347 -0.5558 0.7442 2.2521 3.4102 1.2757 3.0914 -2.182 -0.1656 1.7579 -2.0277 -3.541 -3.3868 -4.1434 -1.591 3.1142 0.7063 3.7887 5.5064 -5.5777 -1.6223 -0.2846 3.3178 4.4357 -0.9257 1.4521 -1.4518 -4.1311 -3.8278 3.5418 3.6112 3.2355 1.2446 0.0634 0.1317 3.1811 4.689 3.2599 5.7775 6.1776 5.7223 -2.0974 -0.6226 -0.0934 0.6057 1.3894 1.3581 -5.2366 3.9681 0.0099 -1.29 1.0585 -1.6275 0.6867 0.3257 -2.4066 2.4296 -2.9019 1.6447 -4.0151 2.9989 0.4898 -3.6877 3.3914 0.4582 0.7903 0.7587 0.9247 0.3564 -5.5848 -6.3658 5.3808 3.566 1.2405 -2.2137 2.7786 -3.0952 1.2896 -4.4591 4.4329 0.3327 0.937 0.8573 -5.1813 -5.1894 -6.6715 -7.3172 -6.3084 -6.3182 5.6618 6.0045 5.6493 2.9799 4.432 2.987 -0.1837 0.1377 -3.0894 -2.4803 -0.4964 1.7565 0.1543 0.1198 0.2526 0.2273 0.2194 0.1688 0.1632 0.3107 0.2563 0.2421 0.1445 0.1301 0.1762 0.1531 -0.8497 0.2327 0.2092 1.5612 -0.7587 1.6522 0.4922 -2.1763 0.0975 0.1845 0.1437 0.0754 0.5892 0.2972 0.2851 0.1015 0.0863 0.2559 0.2295 2.4749 -1.6598 2.6404 -0.8248 0.9881 0.0881 0.1591 -0.6984 1.1141 -0.7237 0.1077 1.065 0.9606 0.0579 -0.8293 -3.9818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A276A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.5305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17690564509165311312 10165383 225 18188507842562600180 10411042 1 17762058744167108627 1100329 8 18410855486789541938 11763715 3 17547036038278153855 12107183 9 17622453736473424737 12741549 16 17462572697815027126 12788726 201 17694769019041311974 13140716 1 18410857698397135978 138480 1 18122346778975871394 13911987 19 18118714066163474814 13955234 65 18338243661070146395 14400156 413 18338228260088764049 14415360 78 18337390539000233484 14790565 3 18338801233382322857 15219462 58 17976862789650991865 15230672 131 18263652926388446676 15324884 4 17604445007267603227 15927050 60 18341336698695619590 16087824 20 16681475089031697481 17980427 26 18413670197311216421 1813 80 17625824864023837063 19315958 150 18337121125240937811 19319366 153 18272368698177550433 20101258 96 17475793152655600946 20505436 4 17917435358468709229 21120745 212 17330572947035803174 21756936 100 18056480788206906752 22311459 1 18338801105181617858 23559900 14 18264770957286988003 23845131 108 18336545044480728779 27425 322 18200039580528582757 283562 15 17182207553971140912 350125 39 17761779867745780424 4058900 60 18339938089919497417 4409770 3 17544178832896541094 474 4 18341894112499292145 5309563 4 17834395618791205371 59755656 520 18267585904106255228 6058803 2 18059010580611781897 6677587 24 16384717214141867614 6697151 62 17830433009354770031 70251023 43 17977634582225033749 77188 2 17906176148366259786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 619.24 9.33 8.31 1.46 5.89 15.92 -1.1 -15.79 1.82 -9.84 1.13 2 -0.62 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1370.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.16 10 0.03 11 0.08 12 0.08 13 0.03 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.37 19 0.1 2 -0.65 20 0.09 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.18 27 0.63 28 0.35 29 0.35 3 -0.57 30 0.37 31 0.37 32 0.98 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 5 -0.9 54 0.5 6 -0.09 7 -0.84 8 -0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 2 3 27 anion 3 4 5 32 anion 6 1 8 9 10 11 12 rings 6 10 12 15 17 19 22 rings 6 13 20 23 24 25 26 rings 6 9 11 14 16 18 21 rings 32 0 0 0 0 0 0 0 1 1