24983205 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 16 8 8 8 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 2 2 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 19 19 19 20 21 22 22 23 23 24 24 25 26 28 28 28 29 29 29 3 4 9 11 14 17 18 27 17 25 29 27 10 30 31 17 32 33 15 16 13 14 23 18 22 34 35 20 36 21 37 24 20 21 28 38 39 26 40 27 41 25 42 26 43 44 45 46 47 48 49 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 1.6782 -1.4034 2.3755 0.399 -2.4707 -1.437 -1.1552 -3.1006 1.4638 0.5285 2.7852 -2.6275 -2.2392 -2.7078 2.281 4.1631 -0.8729 -2.1729 4.5324 3.1545 5.0368 -1.9287 -2.9048 -1.813 -1.5083 -1.5662 -2.8398 5.4664 -1.1167 2.4515 1.0835 0.4604 0.9137 -3.2222 -3.3124 1.212 4.5775 2.749 6.1082 -1.9529 -3.1961 -1.7886 -1.3279 5.6731 6.4141 5.0423 -0.8174 -0.3598 -2.1066 -2.0216 -2.2913 -3.1054 -1.5525 1.034 -3.995 4.4815 -0.6073 -2.4505 -3.635 -0.6441 -0.8877 0.4967 -1.8999 0.6535 -0.8548 -3.3666 1.4158 1.5297 1.7402 0.2322 0.9553 -1.2226 2.7498 3.1854 2.2898 -0.2645 2.692 5.3429 -2.694 -1.5637 -3.9135 -4.5092 -1.491 -2.7696 0.8388 -1.857 2.7463 0.0554 0.2955 -2.236 3.3899 2.6225 3.0391 2.4226 3.5223 6.3343 5.0203 5.4516 0.3628 -1.6845 1.0322 0.8658 1.8748 -0.1299 -1.1499 3.3371 -1.3373 -1.5186 0.3195 -0.1954 -0.497 -1.3005 0.2308 0.373 -1.0149 0.5512 0.2497 0.196 0.3382 -1.7842 1.0727 0.3517 -0.9336 -2 2.1892 0.214 -0.0128 -1.7415 -1.8544 -2.576 -0.981 -2.1773 -1.0101 0.1815 0.4351 0.1273 0.3811 -2.6468 1.3317 1.2267 -3.007 1.2312 -0.2645 -0.3608 -0.3683 0.7104 0.4432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D36A500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.0164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.644 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17762336212091877679 11221954 11 17903915561118078125 12156800 1 15815844298750120596 12539773 59 17630882914006119039 13583140 156 17970065552511707162 1361 2 18339912720053880797 13761468 95 18272379659345377508 14028597 1 16326003611336793587 14068700 675 17484794158577966583 14142880 1 18199191857184444643 14251751 93 18411128143971722142 14468879 13 18191580848676044529 14840074 17 18265065793200295049 15021287 119 18040426721189317844 17492 54 18048566460892565335 17974551 9 16954794021435598146 19930381 70 17764015875212501741 20642791 239 17906706427005406767 21796203 349 17610371554840228600 238 59 17906988717671657349 25019877 29 16986611993820913606 35225 105 17631999931809882143 469060 322 18119524598846849242 5081480 168 16984922861014579718 6287921 2 18126313928445205494 9981440 41 18122604081634047040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.57 7.77 6.09 1.95 12.28 3.48 0.87 2.95 2.33 -1.85 -2.38 -2.52 -0.41 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.276 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 61 66 50 8 12 20 55 35 80 9 44 43 13 28 19 14 57 65 21 16 48 74 64 7 53 15 6 29 75 41 39 56 76 73 79 49 22 67 42 47 10 51 59 34 1 70 4 33 58 37 26 69 45 72 5 54 27 60 11 38 40 24 71 18 77 23 62 17 81 32 30 63 31 78 36 3 68 46 52 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.2 10 0.06 11 -0.01 12 -0.17 13 0.03 14 0.42 15 -0.15 16 -0.15 17 0.66 18 0.08 19 -0.14 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.71 28 0.14 29 0.28 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.23 6 -0.57 7 -0.36 8 -0.57 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 11 15 16 19 20 21 rings 6 13 18 22 24 25 26 rings 6 5 12 13 18 23 27 rings 29 0 0 0 0 0 0 0 1 1