4815572 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 16 24 27 8 10 31 6 16 32 8 11 7 8 28 9 29 30 12 13 11 14 15 19 33 20 34 17 35 18 36 22 18 37 38 21 39 21 40 41 23 42 24 43 25 26 44 27 45 46 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 6 4 7 8 28 3 1 22 16 42 23 24 43 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 35 36 37 38 39 40 41 42 43 44 45 46 2.028 5.8422 -2.0358 0.9494 -1.6391 -0.4162 -0.7501 -1.3513 -2.0631 -2.8171 -2.5517 -3.2289 -2.0782 -3.7059 -3.203 2.0477 -4.345 -4.0996 -4.4419 -3.2914 -4.4732 3.3161 4.4925 5.7567 6.9829 7.9097 7.1662 -0.4251 0.0493 -0.7694 -1.98 1.0778 -3.2173 -1.1634 -3.8949 -3.0191 -5.0462 -4.6117 -5.3619 -3.316 -5.4176 3.2551 4.5198 7.2034 8.9849 7.4152 -1.7646 1.0958 0.9781 -0.1199 1.2937 -0.5741 -1.7361 0.5649 -2.4088 2.0449 2.2221 -1.9348 -3.4875 2.8455 3.2546 -0.7651 3.8684 4.0709 -2.556 -4.1086 -3.6428 -0.0913 -0.5717 0.021 -0.3899 0.5031 1.3878 -0.9915 -2.4891 -1.3657 0.5723 0.6853 -1.0937 -3.8555 2.6862 3.4201 4.5176 4.8742 -2.1941 -4.9544 -4.1265 0.7871 -1.451 -1.2219 0.502 2.2359 -1.1196 0.6998 -1.1816 0.1147 0.9825 -0.1298 0.8489 -0.0726 0.5271 -0.818 0.5372 1.1073 -0.3427 -1.5362 1.2331 -0.4086 -0.8278 0.5322 0.8099 -0.64 -0.0637 -0.0048 -0.435 -0.1098 -0.5422 0.0469 0.7928 -1.1466 0.8304 1.8834 -2.1064 0.7218 1.7942 -0.7982 -2.5917 2.2899 -1.3465 1.0558 1.2596 -1.3209 -0.2952 0.6299 -1.0739 -1.1963 -0.0588 1.4139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00497AD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.5987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338517435508923346 10290309 65 18272379629043781758 10319688 45 18125155189234917582 10411042 1 18121783000627239307 11101153 10 18045227287202820564 12107698 1 18264204884881760138 12403259 118 18334856160899036364 12741549 16 17605271981867593671 12788726 201 18262227915377743691 13540713 4 18199767859638853142 13540713 5 17968921003909600242 14028597 1 17530960306892344723 14068700 675 18116429447771275790 14347332 77 18265335186887611428 15439362 3 17979072674371932558 16087824 20 18410293611132053095 16114785 44 18261684696757073755 17844677 252 18338803420506379416 21033648 144 18336821975582468236 21236236 1 18408041827490681426 2132832 1 17896323687084978772 23929065 36 18339348768860973800 249057 25 17749393719778456404 255183 313 18267606666552566929 27425 322 17911802371410736493 2747138 104 18190750932578423466 283562 15 18334009527665254571 4073 2 18412265009246530830 4258327 124 18040727969188450028 4409770 3 18410288125820603863 5104073 3 18334007260586771018 5969126 39 18269548493775545871 59755656 520 18263643974309901604 6677587 24 15872737149994059735 6698420 124 17984998002452920712 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 16.57 5.65 1.13 46.81 0.24 -0.05 5.08 0.72 -14.98 -0.25 -0.81 0.42 1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1161.98 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 46 6 94 47 85 45 95 78 3 100 91 80 9 84 101 79 104 68 25 7 54 59 66 99 33 75 77 63 18 8 86 37 29 60 70 38 93 89 2 103 39 57 19 15 35 34 67 22 58 16 62 40 102 48 43 23 41 64 72 81 96 32 71 24 20 56 53 36 82 51 5 28 10 97 17 42 11 26 27 73 65 30 14 76 83 50 92 12 87 98 90 4 21 69 52 55 74 49 13 88 44 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 -0.15 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.14 23 -0.11 24 0.09 25 -0.15 26 -0.15 27 -0.01 3 0.03 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.48 7 0.14 8 0.01 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 8 cation 5 2 24 25 26 27 rings 5 3 5 8 10 11 rings 6 10 11 14 15 17 18 rings 6 9 12 13 19 20 21 rings 27 1 0 1 1 0 1 0 1 2