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19 18 47 2 1 20 7 24 22 57 2 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 -0.9083 -3.6206 1.1025 1.1098 -3.0203 -0.0912 2.4641 1.4948 -3.4154 -4.3338 -3.1103 -2.5561 -1.1167 -4.1428 1.305 -4.6248 -0.3461 2.2642 1.6385 2.737 -3.8527 4.1337 -2.8221 1.6829 -1.5534 -0.5904 0.5745 5.1867 -5.0269 -2.9982 -5.1815 -4.1673 5.7858 5.5628 6.7612 6.538 7.1373 -3.7389 -5.2967 -4.3405 -2.2962 -3.2509 -2.56 -3.2463 -3.8252 -4.9757 1.3426 -4.8421 -5.5392 -0.6312 -1.1526 0.5378 1.9661 3.2842 2.2929 2.8043 2.608 4.3623 4.2062 -1.8482 -1.0214 -0.1936 -1.1398 0.2076 1.1555 2.0419 -5.8466 -2.2312 -6.0938 -4.2835 5.5022 5.1015 7.2276 6.8305 7.8965 3.5162 -1.0301 0.7799 -0.7268 1.7884 2.8604 0.7706 -2.6559 4.2091 4.9955 5.645 3.1259 3.197 1.3121 2.8454 -0.0405 2.4518 3.6489 1.3764 -0.6591 -2.2937 -0.9539 -3.2423 -1.3189 -2.8394 -3.9775 -3.5182 -0.735 -2.6695 -4.5385 -3.9654 -4.8973 0.517 -1.7845 0.7194 -1.5823 -0.3302 3.9966 5.2848 4.7903 5.8712 6.3733 3.2428 1.7559 1.2056 2.022 3.3201 0.042 -0.3155 3.337 1.715 1.9992 4.703 3.5907 3.3072 1.3013 -1.0347 -0.3444 -1.9934 -2.3291 -2.1114 -4.4455 -4.7502 -3.0158 -4.3907 -3.072 -1.9759 -5.2996 -4.2442 -5.9058 1.3431 -2.7638 1.6943 -2.3993 -0.1727 1.6456 -0.1923 1.2572 -2.3981 0.3258 -0.4293 -0.6094 -1.1698 0.5496 -0.3391 0.238 -0.0527 0.4702 -0.4795 0.0475 0.0486 -1.8123 -0.8245 0.3203 -0.602 0.3006 -1.1275 0.1008 -1.4858 -0.6363 -1.0132 -1.8882 -0.073 0.9703 0.6164 1.4602 1.2878 0.0655 0.7651 1.0419 1.7415 1.88 1.5626 0.064 -1.4024 -0.4397 1.0272 -1.1398 1.3191 -1.5228 -0.434 1.0367 1.1212 -0.4911 -2.3879 -1.8452 -2.2649 -0.8426 -0.4297 -1.8631 -1.4037 0.4211 -2.0124 -1.4748 -1.5624 -0.0111 -0.1036 -1.5656 -2.7893 -2.2057 -0.4219 1.1304 0.5067 1.9794 1.6738 -0.5813 0.6688 1.1498 2.3946 2.6405 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A0FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.9787 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18194658425067495434 10939801 23 18267304429804296896 11093857 5 18269570342305452204 11693224 71 17906158565462188597 11828532 37 17753900712262309555 12107698 1 18190743231158969843 12202916 173 18272077276567889479 12422481 6 17986661761831347282 13560911 43 18191879030748937650 14017579 89 17696759861274807160 14466204 15 18411418444890597886 14725015 67 18411132580646799371 15264996 151 17974292328701158083 15320467 1 18338808823169108015 15351339 4 18050559652689233065 15400415 2 17905329524582801012 15475509 84 18337392772251377742 16993438 75 18341605993387321343 20764821 26 18268724968483050983 21136928 87 17902516979135341371 21792964 463 17896611768386665556 3383291 50 18337394830084259033 354706 109 18125974145272488336 3552219 110 18042968860781598700 3882209 13 18054202578960695407 4403749 210 18270386227658495792 45266715 3 17906435651087824565 463206 1 14806011601131741485 9961470 85 17979072682687911011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.04 14.46 8.62 1.63 20.72 3.92 -0.24 -6.54 8.21 -16.37 0.94 1.27 -0.91 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1494.174 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.8 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 11 7 26 15 18 9 22 19 24 6 25 27 3 4 21 8 17 5 13 14 12 23 16 10 2 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 -0.2 11 -0.2 12 0.43 13 0.57 14 0.27 15 0.36 16 0.28 17 0.3 19 0.57 2 -0.36 20 0.36 21 0.08 22 0.14 23 -0.14 24 0.57 25 0.14 27 0.3 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.1 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 44 0.36 5 -0.9 56 0.37 6 -0.66 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.73 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 6 21 23 29 30 31 32 rings 6 28 33 34 35 36 37 rings 37 3 3 0 0 0 0 0 1 18