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1 1 2 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 1 1 1 1 1 1 20 1 11 37 48 3 1 21 2 12 38 49 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 5.1331 5.1062 -6.1313 -7.2951 -6.5268 -6.8652 2.4091 2.3492 -0.4683 -0.5952 3.9764 3.5967 3.5956 3.7279 4.4794 2.2387 2.9256 1.9129 4.2911 5.2584 3.8662 -2.3915 -2.663 -0.2244 -1.4175 1.1046 -0.4567 -1.7527 -1.828 -1.8465 0.6637 -3.8529 -2.5112 -4.1021 5.9678 2.9169 6.3511 3.9525 -1.4394 -1.9717 -4.2611 -5.0084 -5.748 -6.4663 5.3756 1.6384 1.8361 5.6167 3.111 1.1178 0.6244 -4.12 -4.4474 -3.5873 -4.3713 -4.2964 6.3483 6.3495 6.4056 3.8598 2.758 2.1214 7.2885 6.0703 6.5375 4.1598 3.0212 4.7735 -1.1034 -2.4438 -0.7855 -3.0116 -1.3459 -1.7306 -3.7477 -3.9987 -4.8669 -4.773 6.0002 5.2426 -7.0973 -8.2385 -3.8907 4.9356 2.9573 -2.8643 3.1274 -2.3855 1.2398 -1.7998 1.3863 -1.4887 -2.7417 3.1367 -1.5725 0.86 2.1142 2.5909 -3.6774 -3.0679 -0.3511 -2.98 4.5886 2.5777 -2.3376 2.659 3.4994 3.3059 -2.823 -3.3204 1.2538 -1.2054 -3.5557 2.8064 0.102 -2.302 2.1645 -5.0614 -3.5423 4.9485 4.9685 -4.7335 2.7644 -2.6283 2.9595 -2.6173 -0.4271 0.6135 -1.1432 -2.0375 5.2052 4.3795 -4.6168 3.7898 2.102 0.0892 -1.3316 -3.0222 1.3882 3.1064 2.0071 -5.5732 -5.0619 -5.666 -3.6739 -4.5284 -2.8801 6.0176 4.7182 4.4158 5.471 5.3359 5.2678 -4.9204 -4.9776 -5.4254 3.5559 1.7952 -1.8929 -3.6247 -3.9413 5.89 3.0975 -2.8413 2.6298 -0.0401 3.1135 0.4862 0.8832 -1.6922 -0.1407 -0.349 -0.3783 -0.303 0.823 -0.448 0.1914 -0.1539 -0.3515 -0.3192 0.6785 -0.0358 -0.0068 1.5224 -0.6504 -0.0236 -1.0074 -0.2617 -0.0344 -0.3689 -0.6142 -1.053 -0.236 -0.5232 -0.4979 0.1712 -0.3004 -1.3523 -0.4236 1.2007 0.6031 -2.1263 0.1416 -1.4799 1.6385 -0.1662 1.813 -0.5579 0.0012 0.0291 -0.9211 1.9535 -0.1538 -0.5125 -0.7303 -0.2393 -0.4226 -0.1776 -1.7865 -2.1579 -1.0968 -0.8226 0.5672 0.9833 2.2839 0.7544 1.1543 0.2161 -0.2485 -2.2478 -2.6537 -2.6202 -0.7706 0.372 0.9669 -1.7647 -2.3448 -0.6661 2.1965 2.078 0.6334 0.2253 3.0671 -0.1678 3.2108 0.2185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B5F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.9311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341323487386793031 10675989 125 18120930874762047908 11135926 11 17975677695982129494 11445158 3 18117566123772293477 12440605 4 18341061778750879243 12677640 9 18197208157714133565 12788726 201 17984433094421764205 13111901 25 18411420579119507522 13560911 43 18261944211550318122 14394314 77 17907577282789543149 14395042 24 18341608167415966819 14725015 67 16752118238890981294 15320467 1 18193833967250190828 15351339 4 17688856953851385518 15400415 2 17399228041927543941 15406563 185 17557723630708249169 15927050 60 18341341066650758716 16628084 112 18408595986015086071 17627616 140 18263072387921306494 18738133 686 18266153111706043162 19319366 153 18047746285415877598 19611394 137 17828785957604963931 21133410 58 17758664565205731557 21796203 349 17904517054852228704 22113638 7 18050278177290016308 22223350 30 18129648713169198873 22311459 1 18051129491248081341 437795 96 16752123113309415092 4461854 278 18055636114205562254 58083652 198 18336538392252282751 6036956 94 17831306360320831869 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.36 15.55 9.74 1.55 12.48 2.05 -0.78 -2.01 -4.44 -4.62 0.02 1.12 0 -8.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1853.708 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 467 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 27 10 28 24 9 19 14 25 21 20 18 16 4 26 6 22 12 15 7 3 17 23 11 1 13 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.68 10 -0.62 11 -0.18 12 -0.14 13 -0.2 14 0.1 15 -0.14 16 0.1 17 -0.18 18 -0.2 19 -0.11 2 -0.68 20 0.46 21 0.42 22 -0.14 23 -0.12 24 0.42 25 -0.12 26 -0.14 27 0.17 28 -0.14 29 0.17 3 -0.65 30 0.42 31 -0.11 32 0.14 33 -0.14 34 0.14 35 0.14 36 0.18 39 0.14 4 -0.65 40 0.14 41 0.06 42 0.06 43 0.66 44 0.66 45 0.15 46 0.4 47 0.27 5 -0.57 50 0.15 51 0.15 54 0.15 6 -0.57 7 -0.6 79 0.4 8 0.03 80 0.4 81 0.5 82 0.5 9 -0.62 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 20 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 3 3 5 43 anion 3 4 6 44 anion 5 10 23 27 28 30 rings 5 7 12 14 15 16 rings 5 8 11 13 17 18 rings 5 9 22 24 25 29 rings 44 2 0 2 0 0 0 0 1 6