40139251 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 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 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 22 22 22 23 23 23 24 24 24 17 23 19 24 5 6 11 9 12 7 10 8 25 26 9 13 14 15 16 12 27 28 29 30 22 20 31 17 32 18 33 21 34 19 19 35 21 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 46 3.0197 4.1681 -1.038 -2.8635 -1.6524 0.2311 -1.9245 1.2769 -2.5394 -1.9851 -1.6703 -2.584 -1.5999 1.6708 1.8538 -2.8095 2.6418 2.8246 3.2187 -1.8812 -2.4868 -2.9596 2.381 4.7075 0.5732 0.1296 -1.794 -1.8108 -1.0441 -2.6617 -1.0915 1.1906 1.5545 -3.2828 3.2284 -1.6206 -2.7079 -2.0714 -3.4236 -3.6757 2.7998 2.605 1.3045 5.4462 3.9413 5.2407 1.7873 -0.7421 0.111 0.9253 0.3576 0.7266 -0.6775 0.3388 -0.3442 1.6667 -0.7646 1.895 -2.0134 1.2484 -0.9304 -1.373 0.8891 -1.2898 -0.38 -3.0223 -2.7012 3.2875 3.0625 -2.0575 0.4155 1.8172 2.486 -0.2291 -1.6381 -1.1062 -2.3145 2.2208 -1.6469 -1.1476 -2.2916 -4.0523 -3.4817 3.9269 3.3114 3.7001 3.6469 3.6103 2.9785 -2.1748 -2.8235 -2.1925 -1.3348 -1.2435 2.2188 -1.4719 0.968 2.5418 0.0633 1.5334 -1.1617 0.6512 3.1817 -0.5711 0.3542 0.5521 1.58 -2.0601 -0.3827 0.6449 -0.3363 -0.5627 -1.7712 -0.9543 -1.3122 -1.1269 3.538 2.6043 1.3367 4.1276 3.3904 2.8639 1.2624 0.565 2.3405 -3.014 0.7415 -0.3391 -2.4934 -0.982 -1.9458 -0.2366 -2.1381 -0.3906 -1.4974 -1.9267 -1.2871 -0.1796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026479F30000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.5246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.558 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17534362045270085611 11578080 2 17988071300566710728 11640471 11 16373219655383577083 12156800 1 15597166425480197142 12173636 292 17385726859429235089 12363563 72 16200141093343551412 128993 33 15068623738592186276 14022347 108 17976784840384325607 14863182 85 15539497676685644031 15664445 248 17690543604951923853 17980427 23 17609454497659988872 18981168 100 15213292019650407320 21069387 34 16558168411728774128 21285901 2 17554566903244923591 21475661 188 12039052455014456743 21731516 1 16414644911190241378 23419403 2 16254494690511657712 23557571 272 18125693902803139641 238 59 17826792839460938380 2637199 183 17896883145045566241 298252 57 18120081785138821065 5262128 65 18116422820594260468 57527585 21 17607262131371344925 5845 1 14405186196293698849 70251023 43 18263931097184970003 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 6.8 3.37 2.56 6.07 0.49 1.71 -1.27 -4.14 -1.51 -2.08 -0.77 -0.15 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1023.386 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 13 22 68 21 24 35 52 58 61 62 71 66 47 6 26 57 64 19 30 18 53 45 33 46 14 42 54 55 27 34 48 37 60 44 69 49 8 63 67 65 17 10 20 31 39 23 4 38 59 29 41 28 32 7 3 40 51 43 50 70 72 9 12 5 25 16 1 56 2 15 11 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 -0.15 11 0.37 12 0.17 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.28 24 0.28 27 0.15 3 -0.84 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.1 6 0.51 8 -0.14 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 4 5 7 9 10 12 rings 6 7 9 13 16 20 21 rings 6 8 14 15 17 18 19 rings 24 0 0 0 0 0 0 0 1 1