11383075 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 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 24 27 7 13 14 10 12 14 13 16 16 9 10 13 28 11 29 30 31 32 12 33 34 35 36 15 17 18 19 20 37 21 38 22 23 24 39 24 40 25 41 26 42 27 43 27 44 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 9 10 13 28 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 38 39 40 41 42 43 44 2.3738 -6.0908 -0.606 2.9136 2.5998 -0.7448 -1.8387 1.3371 1.3267 2.4598 1.4959 2.6907 -0.0394 2.7267 2.6341 -1.8475 3.7845 1.3961 -2.9412 3.6964 1.308 -4.0529 -2.8952 2.4581 -5.1165 -3.9586 -5.0694 1.5596 0.4104 2.1611 2.3229 3.4212 1.619 0.5861 3.6223 2.7602 4.7537 0.4944 4.5915 0.3439 -4.1254 -2.0435 -5.9817 -3.9224 -4.5984 -1.6645 1.7577 0.0498 1.3759 1.2938 1.119 2.476 3.7706 1.5084 3.5343 2.6343 1.8135 0.1664 -1.0849 0.8772 -1.6533 -1.697 0.2218 -2.8415 -2.8853 -0.1908 -0.0038 -3.4577 -0.8277 -0.6409 -1.0529 2.7726 4.3447 4.4 0.5388 1.9033 4.4931 3.0688 3.1249 2.4478 -1.1807 -1.2598 -3.2872 -3.3646 -0.0328 0.3046 -1.1488 -0.8166 -1.4851 1.6071 -2.4431 2.6336 0.731 -0.2563 -2.2579 -1.1451 -0.3149 -0.7263 1.1842 1.4695 -1.2164 1.4232 0.6594 -0.9436 0.1185 0.48 -0.2863 -0.6067 -0.2452 -1.0219 1.0903 -0.7884 -0.3826 1.7297 0.9933 -2.1811 -0.4977 -0.6524 -1.2112 -1.0792 1.6999 1.5821 1.1635 2.5459 0.2541 0.9003 -1.0302 -0.3871 -2.0951 1.6916 -0.9552 2.8008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ADB12300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17909262829941327880 11421498 54 18269294472251429048 114674 6 18260265261083087539 11595378 159 17560814246883700113 12035758 1 18270096004096556842 12156800 1 16617630941198968732 12422481 6 18045479053473623888 12712778 12 16818809631885369866 13135754 10 16983232881529981982 13402501 40 18187082858038722418 13533116 47 18339652230492535011 13583140 156 17703211976111389897 14251740 57 18262529203323232227 14251764 30 17915755175842204878 14363568 33 18342172255119009334 14863182 85 18337111267431435532 15003188 3 18113907052464973411 15422964 175 18267853996017320180 15664445 248 16733843015227428917 17138139 8 16907467055546980111 17974551 9 17557979542107985113 19734167 9 17626350740177937554 1979834 28 18337109085387303417 20645477 70 18041559260324471765 20771845 38 14530619462365130546 20775530 9 18267585702015919322 21197605 99 17611475520470241139 21315764 371 17700401757344642387 21344244 181 18197804256968412020 23428019 142 16250266385229986254 23466295 7 17333383298561531262 23559900 14 18186518800469107165 2818148 4 18053124838369109516 3117164 225 18268723710363997777 3737641 26 17985552152572344014 404807 14 17481983437996859071 49967989 163 16970276137546369710 5309563 4 18268706125834100678 6287921 2 18341615940436938247 6823239 73 18186803556246618842 7987 15 18262237711912522789 84936 31 18341042025289280225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.42 9.3 4.79 1.98 14.89 1.12 0.11 6.28 3.41 -6.6 -1.26 0.34 -0.54 2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1124.847 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 14 5 12 6 17 26 32 15 28 10 18 37 36 3 24 33 11 23 35 29 38 19 34 31 30 7 2 13 9 4 21 27 25 8 22 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.19 10 0.3 12 0.3 13 0.3 14 0.54 15 0.09 16 0.46 17 -0.15 18 -0.15 19 0.05 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 0.19 3 -0.02 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.57 7 -0.41 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 3 6 7 16 cation 5 3 6 7 13 16 rings 6 15 17 18 20 21 24 rings 6 19 22 23 25 26 27 rings 6 5 8 9 10 11 12 rings 27 1 1 0 0 0 0 0 1 1