57983843 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 3 5 6 7 4 10 22 8 11 23 9 24 25 26 27 28 29 30 31 9 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 3 2 4 10 22 3 1 4 3 8 11 23 3 1 10 3 34 12 38 13 2 1 13 12 14 15 42 16 2 1 16 15 43 17 44 18 2 1 18 17 19 20 48 21 2 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 8.6348 -4.2519 -3.3584 -4.1989 -4.9333 -5.3364 -3.4226 -5.1495 -5.4679 -2.155 -3.3388 -0.8889 0.3315 0.1613 1.5223 2.8469 3.9696 5.3505 5.5445 6.3454 7.7947 -2.9946 -4.8234 -4.2303 -5.7588 -5.9185 -6.0505 -4.8812 -2.6792 -4.0666 -2.894 -5.6122 -6.153 -2.3545 -2.7642 -3.9695 -2.641 -0.7375 -0.3728 -0.4059 1.1031 1.5236 2.9139 3.8653 5.0725 5.1017 6.5896 6.1198 8.0927 0.6137 1.2887 0.2171 -1.0321 0.6613 1.8141 2.5147 -1.4792 -0.7241 -0.1578 -2.2042 0.0536 -0.2788 -0.9279 0.0136 -0.2225 0.1132 -0.0811 -0.724 0.3256 0.2162 0.6661 -0.745 0.613 1.3052 2.6211 1.0402 2.2162 2.2573 3.2887 2.9589 -2.4576 -1.1215 -0.6294 -2.6636 -2.9889 -1.877 0.5245 -1.8799 -0.273 -1.1499 0.4842 -0.6881 0.5801 -0.1204 -1.7263 -0.8436 0.7823 -0.2362 1.1109 0.0152 0.7301 1.1409 -1.2317 0.9885 -0.4269 0.0561 -1.0046 -0.0991 1.6302 0.2951 -0.4465 -1.7974 0.1199 -0.4239 0.2355 -0.2221 -1.5715 0.5907 0.3107 1.6666 1.9982 -2.0729 -1.5609 0.528 1.2847 1.9007 -1.1887 -0.8604 0.424 0.1559 -1.748 -1.0571 0.8186 2.0641 2.4085 1.2657 -1.7006 -2.4685 -2.303 1.104 -1.3994 1.2153 -2.355 -1.5857 -1.8609 1.5524 -0.6442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0374C36300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342735252617679904 10291535 26 18059583434612296553 11089746 13 17675924309217420404 11315181 36 18040436620255374769 12091667 2 18201999936518842862 12616971 3 15574721317813132078 13403585 85 18409166610463453488 13631057 29 18041281079878191803 14251764 18 17385445436767539868 15183329 4 17167866348811033278 15716309 27 16128661842274361670 1577012 14 14620523298526701738 17093844 174 17822006527547352520 17844677 252 18335991942887505232 17980427 23 18260841401397799469 18927931 339 18336274504833677407 19489759 90 18333731316905087473 20567600 75 18272377434241004198 21033648 29 17917981772317915368 21150785 3 16343978131153591788 220451 1 17530973466571541746 22224240 67 17676481770946293218 23081809 10 16443354204101625806 23402539 116 18334576837226050933 23522609 53 16444216148250812444 23559900 14 18188205506940190977 444769 64 14779544591383371336 531348 171 18130225931040816007 559249 180 16877942767333071603 58260988 114 14779849195191618073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 21.09 1.69 1.37 43.46 0.33 -0.24 2.78 3.5 -3.67 0.36 -0.28 -0.38 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.115 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 2 45 107 68 53 34 5 108 24 71 28 93 94 116 81 51 13 4 87 20 85 78 55 27 25 86 117 10 63 120 79 14 17 35 18 66 105 19 73 32 52 7 59 75 49 114 12 58 30 36 50 8 111 39 100 29 102 23 38 37 56 72 22 41 9 21 33 96 119 76 98 83 67 80 84 26 6 44 103 112 54 70 57 3 106 31 46 65 40 74 47 77 60 43 61 99 113 15 69 90 64 109 91 110 104 48 97 88 121 89 16 92 62 101 42 118 82 115 95 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.29 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 20 -0.14 21 0.5 3 0.14 32 0.15 33 0.15 34 0.15 38 0.15 4 0.14 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 0.14 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 6 7 hydrophobe 6 2 3 4 5 8 9 rings 21 2 0 2 4 4 0 0 1 1