64962670 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 17 8 8 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 16 9 11 8 9 14 6 11 26 7 9 21 10 12 22 11 13 23 15 24 25 27 28 29 30 31 32 16 17 33 34 35 18 19 36 20 37 20 38 39 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 2 1 1 1 2 1 1 1 1 2 1 1 6 5 7 9 21 3 1 7 6 10 12 22 3 1 8 4 11 13 23 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 -1.3546 0.1902 1.3889 -0.5018 1.9824 1.9002 2.8241 -0.0765 0.4492 4.298 1.1401 2.3703 0.1837 -1.9113 4.8661 -2.402 -2.7859 -3.7674 -4.1514 -4.6422 2.1809 2.7637 -0.8705 4.8958 4.4565 2.8213 2.3347 3.0712 1.3929 0.8122 0.689 -0.7434 5.9465 4.694 4.4247 -2.4392 -4.166 -4.832 -5.7051 1.9626 1.552 -2.6224 -0.412 -0.6718 0.1095 1.3189 -1.79 0.5304 0.9277 -1.7342 2.2548 -2.6457 -0.0904 0.0509 0.9725 -0.8681 1.2579 -0.5828 0.4802 -0.5344 1.88 -2.2569 1.8483 0.4441 -0.6305 1.7538 3.0924 2.7011 -2.1398 -3.578 -2.9225 -0.0663 0.4967 -0.9498 -1.686 2.083 -1.1846 0.7031 -1.5549 1.266 -1.8589 0.1801 -0.8046 0.4113 0.3352 -0.1367 0.6272 0.1133 -1.0455 -0.7905 1.0992 0.1557 1.2202 -0.6024 0.9145 -0.6018 0.9153 0.1571 1.2501 1.2774 -0.7352 0.0834 -0.8562 -1.3732 -1.7634 -0.8873 -0.596 1.8371 0.8233 1.6057 1.087 2.2049 1.2076 1.5337 -1.1866 1.5104 0.1589 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF406E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 16676143075948212060 10922049 32 18334574663576979730 11132069 177 18342177807826024755 11578080 2 15360485707182748190 12119455 92 18342170089891048138 12236239 1 16056882420852558177 12403814 3 18261950851268498829 12592029 89 18333729096459925474 12670546 56 17604135013122660112 13140716 1 18198058290465371912 13380535 76 18341898523430522978 13583140 156 17459169893694181346 14178342 30 17749680606129064523 15219456 202 18410578353513012351 15375358 24 18186800267029689717 16945 1 17917716820164612553 18186145 218 18341066132845507211 19784866 9 18410288082074079872 20645477 70 18200871756585824679 21524375 3 18340483473350701970 22182313 1 18267862788073558956 23114952 82 18267596714411715461 23227448 37 17973448994619048052 23402539 116 18187637046490656463 23419403 2 16394867673614085896 23557571 272 18041001713429424365 23558518 356 18125742104999810192 23559900 14 18042697104271893510 238 59 18123998352984019293 25 1 18273215304671064937 2748010 2 18266182725204776887 4072396 5 18342444912295785578 5104073 3 18115595816890173817 58051976 378 18409164394444743757 59755656 215 18341616962717802046 6138700 20 18267587914884218086 77492 1 16128374827348852171 81228 2 17475206468306395330 81539 233 18411981351466461318 8272917 22 17774171097976953981 84936 31 17988650640230708911 9999458 23 17385722526023309656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.76 7.83 2.52 1.34 0.1 0.75 -0.36 -2.43 2.14 -0.57 -0.76 -0.38 0.34 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 809.694 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 134 114 21 96 141 136 4 92 115 142 130 108 101 126 137 67 107 18 105 138 89 84 120 121 15 7 9 49 132 38 88 34 133 140 116 16 33 22 72 103 80 53 99 125 131 111 11 61 58 5 76 71 78 13 25 86 43 3 65 27 39 44 10 93 118 122 48 14 91 26 24 127 73 104 68 19 45 83 79 97 20 29 69 100 36 109 62 85 70 87 82 17 144 102 31 1 66 40 145 117 57 81 129 123 64 59 146 95 41 139 6 106 75 63 37 128 119 12 113 112 46 42 90 54 23 94 124 51 30 28 74 35 77 98 55 8 56 32 143 135 50 60 47 110 52 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 11 0.57 14 0.12 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 26 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 5 -0.73 6 0.36 8 0.36 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 12 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 14 16 17 18 19 20 rings 6 4 5 6 8 9 11 rings 20 3 0 3 0 0 0 0 1 6