59637279 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 9 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 13 14 14 14 8 15 28 15 5 6 7 16 6 17 18 19 20 8 9 11 12 21 11 12 13 22 23 14 15 24 25 26 27 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 13 10 14 15 24 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 2.1108 -4.4926 -2.5922 3.2657 3.8513 4.0779 1.7931 1.2839 0.9235 -0.9644 -0.0948 -0.4552 -2.4383 -3.1159 -3.1528 3.7561 4.6901 3.2058 3.5829 5.0687 1.3064 -0.474 -1.1159 -2.6289 -3.1021 -2.6074 -4.1633 -4.9303 2.0277 -0.2826 -1.4373 -0.2627 -1.5275 -0.2226 -0.0436 1.1082 -0.9932 0.3603 1.3101 -0.7915 0.5768 0.6691 -0.4911 0.1321 -1.9683 -2.249 -0.0822 0.2129 -1.8929 2.2131 -1.5423 1.5251 -0.2948 1.4043 0.9757 -0.9739 0.7276 0.7408 1.1789 -0.4589 0.0969 0.8022 -0.3899 0.2102 -0.9264 -0.2623 0.2739 -0.8624 -0.1947 -1.5772 0.6412 -1.3461 -0.4287 0.5833 1.7556 0.75 -1.401 0.7445 -1.2876 0.327 -2.098 -2.2105 -1.4846 1.2818 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038DFE1F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.3593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17989201521647703358 10465860 250 18261386720162108936 11132069 177 17489298668584981038 11471102 22 18272098200815033506 11543360 7 16805900545125260958 11769659 78 17530683208281235122 12032990 46 18270405988491346574 12186901 62 17022899021948576687 12236239 1 16559026078670652093 12251169 10 18202566197971313582 124424 183 18335693910426428591 12500047 106 17604137139173513543 12644460 14 18339367478166153400 13140716 1 18059006319307852738 13296908 3 18259700120606368612 13581323 91 18113058237608863430 13675066 3 16988852656957582579 13705890 14 17458348520391532310 13760787 19 17531250517647521822 13760787 5 18273493468570921036 14252887 29 18060141999250958270 14289901 80 17458350779233347076 15209294 21 16415202226157171930 15219456 202 18335697277781314061 15309172 13 17846778481550536366 15653759 3 18187365441169482861 15775835 57 15698004011463376707 16945 1 18060422408632369308 18175812 5 18334292084857055613 18186145 218 15267346189131504964 19026448 4 17748541537383136948 19026448 5 16588028978817848590 19422 9 15502377803021759574 200 152 17846205671090369935 20281407 28 18259707778823006330 20645477 70 18342728620265061126 20715346 28 18262227927987935781 21501502 16 17985822868117511678 21501925 9 18342457040961617224 22094290 60 16877944919011057205 22485316 2 17312817152643690778 23402539 116 17845925252084939205 23557571 272 17240757432170229653 23559900 14 17894348899555339524 2748010 2 18127685139862187212 4990 188 13479135679052376834 568465 68 18201733876206514963 57812782 119 18334572430141108220 76465 3 18334852866005375755 77492 1 16702301282364342365 81228 2 17910967846158746528 8809292 202 18187654625749906571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 289.68 7.47 1.47 1.12 0.08 0.26 0.15 -1.87 -1.45 -0.53 -0.25 0.69 -0.11 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 610.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 33 11 6 18 25 3 26 30 29 20 34 15 13 31 21 12 8 32 16 19 4 14 7 22 5 10 1 9 24 27 23 17 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.19 10 -0.14 11 -0.15 12 -0.15 13 0.2 15 0.66 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.65 20 0.1 21 0.15 22 0.15 23 0.15 28 0.5 3 -0.57 4 -0.07 5 -0.2 6 -0.2 7 -0.03 8 0.19 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 15 anion 6 7 8 9 10 11 12 rings 15 1 0 1 0 0 0 0 1 1