4533137 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 17 8 8 8 7 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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 17 19 19 19 16 12 33 12 18 19 9 10 11 7 8 12 20 9 21 22 10 23 24 25 26 27 28 13 29 30 14 15 16 31 17 32 18 18 34 35 36 37 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -2.9699 5.3454 5.0751 -4.8626 1.0339 3.6379 2.3379 3.478 1.1488 2.2512 -0.1372 4.7478 -1.3927 -1.5827 -2.3481 -2.7482 -3.5138 -3.7137 -5.7872 3.8943 2.4236 2.1543 3.3774 4.3764 0.2673 1.2649 2.4111 2.1502 -0.2331 -0.0357 -0.8419 -2.2035 6.0754 -4.2162 -6.1793 -5.3622 -6.6393 2.3037 1.14 1.4675 1.0795 -1.0135 -0.0746 0.6517 -0.8698 -0.3105 -1.7819 -1.89 0.921 -1.0925 0.0935 -1.5529 0.8322 -0.8143 0.3783 0.5326 -0.7793 1.1296 1.4604 -0.1935 -1.4717 0.2963 -1.0279 -2.5667 -2.2786 -2.3959 -2.6719 0.4452 -2.4809 1.7917 -1.2318 -0.434 0.4869 1.2189 1.6435 -1.5052 0.7343 -0.3443 0.4959 -0.4461 -0.7877 0.8482 -0.7895 0.7908 0.4966 -0.3085 0.2773 0.9745 -0.6194 0.7713 -0.8226 -0.1273 -1.2818 -1.2482 -1.7715 -0.0674 1.7078 1.0327 -1.02 -1.6133 0.0396 1.7636 1.4661 -0.2678 1.6887 -1.1656 -1.4364 -1.5355 -0.9474 -2.2903 -1.3297 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00452B9100000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.9014 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18187364350316361559 10366900 7 16988560208313271235 10498660 4 18343582962438229104 10670039 82 18342748373347662780 11046707 91 9583524195894351551 11089746 13 18342172280952175000 11543360 7 17346603001803024814 11640471 11 18336273374529245787 12236239 1 18410006620478344183 12507557 5 17749113313657933605 12596602 18 15936412268665568584 12633257 1 13551480254341643925 12670546 177 16917065585524181600 13551218 46 7997978989610717937 13675066 3 13767918040454214594 14123260 362 18410584988862938264 1420 369 9799692601694767684 14251764 75 17626965075189439809 14341114 176 12757147978928680430 14350574 20 13110963141139606886 14739800 52 18129360723148794752 15183329 4 18340498772963233654 15188451 53 13696166136735325201 15342168 16 17967254208347295334 15375358 24 16660361476231993022 17780758 139 11170180004202597828 1813 80 17830732054843365794 19141452 34 11602543130419966185 193927 3 10663823009184288068 20157964 124 17967808306879346207 20300324 65 18060700602433374551 20871999 31 17203612571156704867 21713013 43 14764336129252104813 23402539 116 18271801358524602287 23402655 69 18411417306301569862 23503953 91 12613042685993204931 235170 7 16486984989796838948 23557571 272 18201161078109491519 23559900 14 17846492681768455992 23596394 208 15769779018280908966 300161 21 18408878551306854110 3268164 11 17418085482603608545 3472631 163 18413671314018647829 34797466 226 16988562454576041744 351380 3 10519989261873324924 3545911 37 18335144201857453427 4028521 119 18343302578182816281 441001 317 18273216430305950536 465052 167 9943227295419273029 474 4 18113902662718311010 5104073 3 18040432196175576538 5207 217 18410006663776040407 5281201 14 14908177551690868474 7970288 3 11600013136874198364 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 370.29 11.87 1.94 1.3 2.81 0.22 -0.02 5.8 -3.91 -0.28 0.65 -0.17 0.34 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 764.002 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 30 21 34 37 36 31 20 22 32 15 12 9 39 29 26 23 14 28 10 7 38 13 8 33 5 16 4 27 11 35 2 19 17 18 6 40 1 25 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.18 10 0.27 11 0.41 12 0.66 13 -0.14 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.08 19 0.28 2 -0.65 3 -0.57 31 0.15 32 0.15 33 0.5 34 0.15 4 -0.36 5 -0.81 6 0.06 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 12 anion 6 13 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 1