2886781 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 25 25 27 14 23 44 26 45 8 13 35 18 27 7 9 10 8 14 15 28 11 29 30 13 16 12 31 32 14 33 34 17 20 21 18 22 19 36 19 37 23 38 24 39 25 40 26 26 41 27 42 43 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 8 4 7 15 28 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 -2.4301 -2.4484 -5.1234 -0.3287 4.4811 0.7734 -0.5045 -1.2513 1.5279 1.4735 0.9702 -0.5115 0.9088 -1.2397 -2.287 2.6706 1.5959 3.3406 2.8029 -1.8923 -3.6261 3.2611 -2.8431 -4.5769 4.4339 -4.1854 5.0086 -1.7662 2.5809 1.4716 1.1406 1.4978 -0.699 -0.9181 -0.6786 1.1854 3.3059 -0.855 -3.9463 2.8016 -5.6193 4.869 5.9257 -3.2341 -5.9953 -3.0702 2.7191 2.5323 0.049 1.9659 -1.47 -1.6773 -0.7565 -2.5248 -0.2167 -3.9272 -3.9471 0.4191 -2.916 0.1274 0.3463 1.4613 1.4038 1.9212 1.0286 0.0313 -0.0219 1.8393 0.8419 0.5593 1.7459 1.5364 -1.3875 -2.5502 -2.3007 -4.2366 -4.6428 -3.7375 -4.9364 0.5269 1.9356 2.7351 1.1169 -0.6681 -0.7512 0.7589 0.2565 2.0278 3.1964 2.3304 -0.1865 1.9625 1.2302 -2.0599 -0.0671 0.046 -0.3458 -1.28 0.8199 -0.4169 0.6024 0.9132 -1.5497 0.0875 -0.6053 0.1608 -2.1753 -0.5065 -1.669 0.3803 -0.9749 1.3954 1.0002 -0.355 1.8664 0.6326 1.0941 -2.0171 0.5181 1.8908 -0.437 1.2431 1.9719 0.6768 -2.8827 -3.0643 -2.1886 0.6871 -1.7422 2.0499 -0.6509 2.8115 1.3994 2.2812 0.8495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C0C7D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.0419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17346600729739503769 10764073 3 14107948251378120606 11640471 11 18271242725276966317 11725454 13 17274809286197472912 12422481 6 17824521012251473896 12633257 1 16950573176637472465 12788726 201 17903932397369273279 13140716 1 17968368069734840910 13583140 156 17274536663538788342 13965767 371 18187076213882616404 14178342 30 18335136522540525774 14468879 13 17561086950951532092 14739800 52 17845352402063206457 14787075 74 18197769098060307647 20510252 161 18121503723860998238 20642791 105 18117546543443476255 20715895 44 17260749547999986321 20739085 24 18043249046534910014 20775438 99 15243106781104895990 21756936 100 18201429320476163696 23558518 356 18409735096630174407 23559900 14 16841077027749554101 23569917 315 18408879650809088623 2748010 2 17464231860814186742 2838139 119 16988264448481491632 3493558 16 17486485993477840434 3633792 109 18192407733138939069 392239 28 18269559497950964411 427121 178 18271817778105453296 4340502 62 18410012131116362439 474 4 18336547114544007003 58807428 26 18261107465509605270 59444896 2 12702992556173873902 6287921 2 18194399996379113379 6523845 18 18051167806292210417 7064713 232 18335407011301668360 7097593 13 17475800849468792275 9981440 41 17989485251171352422 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 8.61 4.11 1.79 0.12 4.8 -0.21 -8.37 3.6 1.38 1.32 -0.56 -1.1 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1193.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 14 1 13 9 4 7 6 11 2 5 8 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.03 12 0.06 13 0.1 14 0.49 15 -0.14 17 -0.15 18 0.31 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.16 3 -0.53 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.62 6 -0.17 7 -0.12 8 0.65 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 6 10 13 16 17 18 19 rings 6 15 20 21 23 24 26 rings 6 4 6 7 8 10 13 rings 6 5 16 18 22 25 27 rings 6 6 7 9 11 12 14 rings 27 1 0 1 0 0 0 0 1 130