22496603 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 8 7 7 7 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 2 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 10 12 3 6 9 16 13 33 34 6 7 10 11 8 18 19 12 20 21 13 22 23 14 15 16 24 25 17 26 15 28 27 29 30 31 32 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 13 4 9 17 26 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 3.326 -1.3517 -1.964 -3.1179 0.958 -0.0118 0.6527 1.7693 -2.1625 2.2654 0.2607 3.1078 -2.7995 2.5607 1.5669 -0.9799 -4.0802 -0.256 0.5448 1.7151 1.6563 -2.9479 -1.5636 3.9179 3.1972 -2.0931 1.8094 3.5763 -1.2055 -4.8273 -3.8758 -4.528 -3.5018 -2.2677 -0.7499 0.6724 1.8665 -2.5253 -0.3013 0.7124 -1.7456 -2.6323 -0.4863 0.1197 2.0532 -2.044 -1.1286 1.4605 2.4422 2.7049 -0.4185 -2.0614 -1.897 -2.672 -3.6535 -0.1575 -1.1817 -2.6919 -1.973 -1.116 3.4806 1.7547 3.7569 -0.4046 0.6169 -0.9157 -2.979 -3.034 0.2759 -0.4937 -0.4531 0.1447 -0.1405 -0.2042 -0.4105 0.1201 -0.7918 0.1726 0.0449 -0.295 0.45 0.4401 0.3785 -0.1243 0.8863 0.0992 -1.4903 1.2157 -0.2586 -1.4874 -1.3823 0.0561 -1.3861 1.2886 0.5827 0.6955 -0.021 0.0848 1.1759 1.7543 0.9728 -0.0921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0157455B00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.4471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 17548416359205089408 10967382 1 18050564337585644150 1100329 8 16462483138023701739 11067466 332 18189629387140112484 11471102 22 18264775526530927425 11680986 33 18268419161941906916 12506688 2 18411703196625804707 12553582 1 18410856538307923671 13140716 1 18123461950165230450 14115302 16 17973735670616258764 14178342 30 18339633448047317920 14251705 54 18409449219142640827 14251717 144 18122901199272176095 14790565 3 17905338668478509957 16945 1 18268698571292348060 193761 8 18339357466106697700 19591789 44 17833555965579665116 20028762 73 17192357136653756670 20645476 183 17397008767816119660 20645477 70 18190730033161760327 21197605 99 16822223091635791243 21427221 339 17700446665575132257 21501502 16 18337677420918750032 22721475 48 18408326583532106495 23184049 29 18264483975587567202 2334 1 18411974746181195932 23559900 14 17837765626911043270 2748010 2 18340752759516233812 3312278 4 18122907530127511534 33824 294 18121775299243988139 54173680 148 17978792307576249486 5493415 88 18338792304492662026 81228 2 17336463039204535464 8809292 202 17978509737245565974 9709674 26 17910105811683125814 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 329.04 5.48 3.37 0.77 2.78 0.25 -0.01 -2.97 -1.08 -0.65 -0.03 0.26 -0.01 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 711.813 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 7 5 1 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 0.08 12 0.28 13 0.27 14 -0.15 15 -0.15 16 0.14 2 0.31 27 0.15 28 0.15 29 0.15 3 -0.71 33 0.36 34 0.36 4 -0.99 5 -0.14 6 -0.15 7 0.14 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 2 3 6 11 16 rings 6 1 5 7 8 10 12 rings 6 5 6 10 11 14 15 rings 17 1 0 1 0 0 0 0 1 1