24881406 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 35 8 8 8 8 7 7 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 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 4 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 20 20 21 21 23 23 23 24 25 26 27 27 28 28 29 29 30 30 31 32 33 33 34 32 18 58 17 22 10 62 8 19 25 17 21 50 9 24 22 60 12 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 22 45 46 19 20 47 48 49 29 30 26 27 24 26 28 25 51 52 31 53 31 54 32 55 33 56 57 34 34 59 61 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 18 2 19 20 47 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 -2.1302 2.3268 -0.5896 -6.7474 -5.9881 3.6569 0.6187 4.8868 4.9896 -6.0394 -3.4205 -4.7414 -3.0439 -5.1342 -1.7454 -6.4656 -0.5213 2.8039 3.2364 1.7136 1.9431 -6.439 3.5225 3.8052 2.9394 2.2168 2.975 4.5542 0.5084 1.9135 4.2805 -0.4968 0.9083 -0.2968 -2.6496 -3.5161 -4.631 -5.5353 -2.9447 -3.8501 -4.3454 -5.2099 -1.8442 -1.5634 -7.2724 -6.7226 3.6816 4.0687 2.4322 0.5045 1.9287 1.451 2.7754 5.5787 0.3457 2.8474 5.0837 1.926 1.0643 -5.8911 -1.0696 -5.0468 1.8521 5.1573 -1.9474 0.5497 3.0321 1.6953 -3.9604 1.5124 0.2303 1.9682 -2.5234 -1.7631 -3.2267 -1.0852 -4.0234 -0.3424 -3.1671 3.9348 2.995 3.3562 -3.5387 0.7598 -1.7717 -0.3798 0.5388 -2.1868 -4.4757 -2.7087 2.944 3.2347 -4.0608 2.4106 2.7012 2.2891 -1.8182 -3.2724 -1.0169 -2.4542 -2.4819 -3.9093 -0.3833 -1.8385 -4.7771 -4.5523 -1.0369 0.0832 4.1831 3.4406 2.8539 -4.963 0.4801 -1.4265 -5.5324 -2.4081 3.046 3.5506 -4.7905 5.6845 2.606 2.1903 1.8748 3.0054 0.0319 0.9395 -0.4137 -0.7723 0.0004 1.0536 -0.4266 0.5467 0.2137 0.9108 0.3636 0.2232 -0.9439 1.539 -0.8226 1.4379 -0.5222 0.3741 1.5117 -0.4998 -0.16 0.399 0.3089 0.5212 1.0595 0.0468 -0.1044 0.3643 0.0687 -1.875 0.1577 -0.7378 -2.6816 -2.1128 0.6845 1.1596 -0.5715 -0.0847 -1.7431 -1.2381 1.8355 2.3322 -0.0321 -1.7659 1.1758 2.4151 -0.2352 2.0708 2.2441 -0.5596 1.4395 -0.0016 -0.2635 0.5705 1.1389 -2.332 0.2018 0.2273 -3.7522 1.8885 -2.7552 -0.2419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA8FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.4839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 57 18263934242145048385 10653451 467 17974283219434492445 11059048 146 17254286033749382910 11399939 17 18337967691968131181 11513181 2 17698168692516082078 11756154 67 18121788231401215294 12422481 6 18041274478497249989 12677640 9 17911239408673114193 12788726 201 15162358664460869910 13111901 51 18124874810048873119 13561361 72 18118678820917823947 1361 2 18411135788612491873 13947930 73 17899957366756120786 14020679 6 17749677393251597187 14295345 954 18337395916441680193 14784336 7 16541290195642637903 14790565 3 17979635967833099162 15297060 5 17838909475016088016 15320467 1 18412543215082995363 15406563 185 17625849392861503069 21133410 38 18127688455719877671 241686 156 18411423938369371897 245318 6 18047762777858646423 338550 245 18263648527207668661 373842 8 18408890607855131827 4144715 1 18187378657417505739 437795 96 18334007281924073693 4435113 14 17894926143508010665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 657.26 13.69 8.04 1.53 24.79 1.2 -0.67 -0.11 5.7 -6.63 -1.27 0.13 -1.45 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1363.821 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.9 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 3 47 41 77 37 59 38 26 17 64 13 49 79 51 71 80 63 23 25 15 36 20 46 78 55 72 2 12 50 58 18 22 74 81 34 27 33 56 32 42 30 45 14 73 57 31 75 82 68 11 6 44 61 66 8 76 52 69 48 29 16 62 54 70 60 4 21 24 5 28 40 7 35 9 53 39 65 19 67 43 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.11 10 -0.39 15 0.06 16 0.06 17 0.57 18 0.42 19 0.26 2 -0.68 20 -0.14 21 0.12 22 0.57 23 0.05 24 0.17 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.57 5 -0.44 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 0.31 60 0.37 61 0.15 62 0.4 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 6 8 9 24 25 rings 6 20 29 30 32 33 34 rings 6 21 23 26 27 28 31 rings 34 1 0 1 0 0 0 0 1 6