16316926 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 1 1 22 16 42 23 43 24 2 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 00F8F9FE00000001 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 40 45 62 60 65 56 22 42 2 63 57 28 38 59 7 34 64 16 58 53 46 35 13 43 50 6 20 30 52 25 49 36 14 41 61 23 39 24 9 21 51 4 8 29 55 31 32 54 5 18 37 10 26 3 27 47 12 17 33 15 44 19 11 48 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 1 0 1 1 0 0 1 2