4529974 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 16 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 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 1 1 1 1 1 1 1 1 4 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 23 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 21 26 16 24 7 8 12 32 15 16 51 20 23 24 9 13 33 10 14 34 11 35 36 11 37 38 39 40 15 41 42 43 44 45 46 47 48 49 50 17 18 19 20 52 22 53 21 22 54 27 55 56 25 26 28 29 57 58 59 30 60 31 61 31 62 63 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 7 4 9 13 33 3 1 8 4 10 14 34 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 3.6053 -1.3008 5.8651 -4.9007 -2.5189 3.5655 -5.7384 -5.456 -7.202 -6.9069 -7.7787 -4.5868 -5.5472 -4.5696 -3.7925 -1.3402 -0.1328 1.1172 -0.2225 2.3104 2.2014 0.9376 3.5526 4.7922 4.8498 4.4165 3.8891 5.4663 4.5938 5.6326 5.1984 -3.9888 -5.3652 -5.4124 -7.8131 -7.296 -6.9612 -7.3144 -7.8784 -8.7893 -5.5252 -3.9844 -6.0673 -4.4864 -5.9384 -3.5143 -4.6784 -4.8487 -3.589 -4.3046 -2.4998 1.1322 -1.1682 0.8434 4.318 2.628 3.923 3.1387 4.8623 5.8228 4.2581 6.1064 5.3296 -0.6779 1.8507 1.3474 -0.3621 1.3579 1.468 0.137 -1.6356 0.2936 -1.4264 -0.9511 0.7564 -0.7876 -2.114 1.84 1.3948 0.8938 1.3766 -0.0629 0.9026 -0.0566 -0.5315 2.8847 0.788 -0.6898 -1.4444 3.7774 -1.3242 -2.8339 -2.7084 -3.4626 -0.6333 1.105 -2.3982 0.5496 1.1407 -0.7001 -2.3664 -1.7555 -0.7367 1.1419 0.3436 -0.3815 -0.8759 -1.7943 -2.1303 -1.4967 -3.1348 2.6288 2.349 1.0351 2.0785 -0.4896 -1.2749 3.0395 3.2269 4.8256 3.6827 3.5206 -0.7498 -3.4438 -3.1967 -4.5407 -2.1698 1.7559 0.5711 0.0645 -0.1546 0.1934 -1.1131 0.6976 -0.692 1.1306 -0.0264 1.0346 -2.315 1.8429 0.3296 0.5994 -0.038 0.3551 -1.0386 -0.2279 -1.2541 -1.6484 0.5729 0.3269 0.2998 -0.7924 -0.6037 1.3879 -0.7844 1.3912 0.3047 -0.3285 -1.4411 -0.0879 -1.5661 -0.0016 1.9508 1.5217 -0.7646 0.3396 1.4419 1.8473 -3.1897 -2.574 -2.1452 1.5508 2.7402 2.1274 1.0648 -0.4873 -1.1159 1.1824 -1.3588 -2.4378 1.3442 1.0339 -0.2908 -1.3956 -1.0348 2.2397 -1.6201 2.2376 0.3045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00451F3600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.6038 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 99 18408602540056753102 117089 54 18124320402754989306 11719270 70 17775283833561309951 11724838 91 17988637511037962940 11796584 16 17894909663497079611 1200032 147 12103262942719389946 12422481 6 17346320336666654100 13533116 47 18410291415395891090 13782708 43 18261394421207204351 14118638 360 18343587343389942616 14211702 104 18187936096458257835 15082195 135 17604446200482898668 15183329 4 13262397752394007295 15188451 53 18336263448854660379 15352257 5 18113337509658157075 19377110 9 17060624390899512289 1979834 28 16845292696826841798 19958102 18 17676483969558598627 20028762 73 18059853918098128062 20691028 202 8646501704413909103 21033650 10 16298664968019521317 21344244 78 18201708523853467160 21814621 53 18040983017468362397 22061861 79 18186238429209054159 22149856 69 16558484023796558899 23559900 14 18260826042626585377 25122255 55 18187090546362569715 29717793 49 16587746434104234756 34797466 226 17022906791281099949 392239 28 16558740200893715435 439807 62 18411700972444655705 44880568 143 17095517379685970389 5104073 3 18131359574631301129 8988823 20 18409448094414811486 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.13 20.73 3.37 1.72 27.03 0.25 0.5 -10.71 -1.98 -5.99 -0.89 0.56 -0.63 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1291.439 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 84 47 85 86 36 40 45 42 64 57 68 29 66 69 52 23 81 3 82 27 83 88 22 67 30 78 8 74 60 59 35 43 87 80 38 70 26 19 62 44 72 7 9 54 1 21 24 75 65 34 18 49 71 89 41 10 56 20 12 11 5 31 28 55 32 77 4 76 14 37 25 51 33 15 50 46 63 13 61 17 6 16 58 39 48 79 73 53 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.2 12 0.5 15 0.3 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.1 22 -0.15 23 0.3 24 0.54 25 0.09 26 0.1 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.45 4 -0.96 5 -0.73 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 7 0.5 8 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 17 18 19 20 21 22 rings 6 25 26 28 29 30 31 rings 6 4 7 8 9 10 11 rings 7 1 6 20 21 24 25 26 rings 31 2 0 2 0 0 0 0 1 2