11976859 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 8 8 8 8 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 23 23 23 25 25 25 5 6 13 44 24 25 24 6 7 26 9 27 8 28 29 10 30 31 11 32 12 33 34 13 35 14 36 37 15 38 39 40 41 16 42 43 17 45 18 46 21 47 48 20 22 49 50 23 51 52 22 53 54 24 55 56 57 58 59 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 7 6 26 2 1 6 1 9 5 27 2 1 13 2 15 11 38 2 1 9 6 32 11 35 13 2 1 16 15 45 17 18 46 1 1 21 18 53 22 19 54 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 47 48 49 50 51 52 53 54 55 56 57 58 59 1.3643 -1.8582 1.7507 -0.271 1.7371 1.1207 3.1966 3.6101 -0.2319 5.1112 -0.5153 5.5126 -1.8738 7.01 -3.0705 -4.3605 -4.8627 -4.2023 -2.1322 -1.5909 -4.5325 -3.6105 -0.0897 0.4139 2.375 1.1534 1.7706 3.4896 3.752 3.3279 3.0511 -1.0297 5.6667 5.3858 0.3206 5.225 4.9776 -2.0042 7.5725 7.2746 7.3269 -2.9495 -3.1713 -1.1602 -4.9074 -5.8219 -4.6004 -3.1297 -1.6397 -1.8363 -1.7937 -2.1355 -5.5813 -3.9404 0.459 0.1218 3.4345 2.2885 1.9264 3.7235 0.8209 -2.4778 -3.3976 2.34 2.9551 2.0996 0.7832 2.5253 0.5223 1.4365 -0.7744 0.9468 -1.0201 1.8293 1.0537 0.416 0.3951 -1.5311 -2.2418 -0.8596 -1.7185 -2.0288 -2.7263 -3.0711 1.6768 3.1678 2.077 2.9266 0.8121 -0.0471 3.1825 1.362 0.468 0.8094 -0.7303 -1.6207 -0.0601 -0.2066 -1.9529 -1.1 2.2808 2.6648 0.1858 1.0175 -0.0848 1.2348 0.5607 -1.954 -0.4778 -3.3181 -1.9016 -1.0754 -2.6093 -2.425 -0.9587 -2.8025 -4.1609 -2.6832 -1.0893 3.0913 0.6782 1.3025 -1.1266 0.096 -1.2092 -0.5371 0.4979 -0.6659 1.2309 0.0365 1.666 -0.061 1.2792 1.2969 0.2289 -1.1185 -2.1501 -0.9062 -1.8723 -2.3323 -0.7004 0.5432 1.8214 -1.7514 0.9389 -2.2657 -0.7488 0.5228 -0.9869 0.1693 -0.2308 -1.7263 1.5399 1.0935 -0.4099 1.2582 0.4079 0.4468 -1.1057 0.2899 1.9841 3.3267 2.2354 0.341 -1.7022 -1.0291 -3.0362 -2.1542 -0.9881 -0.018 -2.0626 -2.8602 -1.5619 -0.6056 1.8076 1.7777 2.7409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6C09B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.8417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11211813 140 18264189362865151882 11578080 2 15719668732647418489 11828532 37 16987138634858779287 12035759 4 18342171180796904095 12712778 12 17346595304847214261 13947920 75 17989203733693257550 14251740 79 18127134297601213837 14840074 17 18268994189348308385 15297060 5 17203050681918333011 15420108 30 17768541490710512152 437795 70 18056784069444359838 44575985 13 17677629704003618262 463206 1 18341618135048987257 5282940 2 18412261744617588207 57527295 17 17268345441936852597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.01 11.47 4.39 2.29 12.24 0.34 -0.48 1.55 2.77 1.52 -0.39 -2.28 0.48 -3.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 939.365 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.1 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 21 108 64 130 90 3 125 19 77 69 17 80 98 79 7 95 42 6 87 57 13 11 105 38 91 120 32 115 73 62 84 16 124 51 65 40 47 4 122 61 20 101 28 104 18 126 113 63 67 123 25 8 10 128 55 22 30 109 93 86 119 112 5 71 59 88 44 48 111 60 27 52 31 15 114 78 103 83 117 41 29 70 2 75 9 66 54 116 37 46 43 89 74 82 97 45 121 110 26 118 127 76 102 35 49 14 56 85 36 58 100 33 23 39 50 34 72 129 12 92 106 107 96 68 81 24 99 53 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 11 -0.29 13 0.42 15 0.14 16 -0.29 17 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 25 0.28 26 0.1 27 0.1 3 -0.43 32 0.15 35 0.15 4 -0.57 44 0.4 45 0.15 46 0.15 5 -0.05 53 0.15 54 0.15 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 4 19 20 22 23 hydrophobe 4 7 8 10 12 hydrophobe 25 3 3 0 3 3 0 0 1 1