4797032 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 16 8 7 7 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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 18 18 19 20 20 21 21 22 22 23 17 18 7 8 5 6 9 17 19 7 24 25 8 26 27 28 29 30 31 10 11 13 32 14 33 13 14 15 34 35 16 36 17 37 19 20 21 22 38 23 39 23 40 41 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 15 12 36 16 17 37 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 3.9415 -7.7325 -4.9274 3.6207 -5.6003 -5.7133 -6.9848 -7.0987 -3.5565 -2.7302 -2.9386 -0.7519 -1.3418 -1.5502 0.6957 1.5747 2.9996 5.3613 4.9882 6.7083 6.0012 7.691 7.3442 -5.0441 -5.6852 -5.8022 -5.2399 -7.5328 -6.9239 -7.0445 -7.7289 -3.1543 -3.5386 -0.766 -1.1084 1.0714 1.2038 6.9865 5.7415 8.7396 8.1221 -1.7238 -0.2117 -0.0422 0.7094 -1.1539 0.5777 -0.7071 0.9358 0.0805 -1.0552 1.3453 0.3314 -0.9309 1.4697 0.4611 -0.533 -0.3797 -0.7887 0.4919 -1.1613 1.431 -0.2131 1.0669 -1.4822 -2.0006 -0.14 1.4816 -1.5551 0.0694 1.7301 1.2973 -2.0559 2.2496 -1.8449 2.4621 1.4463 -1.5087 -2.1588 2.4337 -0.4811 1.7912 -0.5364 -0.038 -0.0622 0.2566 0.6211 -1.1337 1.0738 -0.6045 -0.0112 0.1036 -0.0719 0.0942 0.1558 -0.0197 0.1487 -0.125 -0.0901 -0.2489 0.1703 -0.385 0.4626 -0.0892 0.3292 1.5072 -0.0709 -1.9584 -1.5313 1.4964 1.846 0.1498 -1.4231 0.1424 -0.1454 0.2658 -0.067 0.418 -0.4272 -0.7114 0.7903 -0.1881 0.5548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049326800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.0946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334572482482725144 10050765 1 18122061992500247499 10299344 5 16988843882149557951 10319688 140 17630899205303350918 10968037 39 18411698794695789367 11315181 36 18202003227534754969 11524674 6 16200431390462949799 11638347 137 17530677694286902706 11719270 70 18271803502505060702 12091667 2 18334574651441118391 12166972 35 17967536783194641964 12236239 1 17095239211385228946 125118 31 18186522103056618004 12516196 113 18412263939013774840 13073987 5 18339925905144023648 13533116 47 16845295990988188510 13685833 64 18411984658918138432 13885169 127 18334013865829694725 13914758 101 15574709166706885301 14123256 10 18341894086618283076 14170010 4 18341893017920876480 14251764 18 17489872630597237441 14251764 46 18410856563945338874 14856354 85 15769772481763015581 14933364 13 18410293609686381256 15183329 4 18131067117116921275 15419008 47 18187075157147283965 15419008 91 18041543823922522797 15510794 2 18335140887013249507 15716309 27 17846498127686636911 15840311 113 17749114435736688204 15849732 13 18259704505941980231 17093844 174 18113618981041072249 18006028 8 17846779607143204185 18335252 98 18408045117520208347 18608769 82 18336829783596083363 20157964 124 18272089397081649038 20238998 120 18334857216454410284 21236236 1 18200596896075475793 21267235 1 18409454682377834616 21315763 28 18341331115654229416 21521721 280 18060138769198064762 220451 1 16487252162273666511 22224240 67 16558746819469967254 23035841 295 16343982511439907055 23521765 1 18341894095129018374 23559900 14 18341604979463965545 249057 3 16877664591423747143 3004659 81 17894912940362109532 335352 9 18409726271378845989 34797466 226 17703796925198284196 3545911 37 18411981360646882172 4073 2 18187368783203140066 4325135 7 18202001032173431476 4339292 15 16588595322782248347 444735 82 18334296517770519284 5104073 3 18339644413008517434 54039377 194 17773865576217540543 59682541 35 18339643442076986890 59755656 520 16443062833140788963 67123 10 18343300380145971935 8209 1 18410573985151457652 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.35 24.94 1.46 0.8 1.18 0.01 -0.02 -0.33 0.25 -0.78 -0.01 0.67 0.03 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 -0.11 17 0.33 18 0.04 19 0.23 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 17 18 19 rings 6 18 19 20 21 22 23 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 13 14 rings 23 0 0 0 1 0 1 0 1 1