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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 -0.6954 1.4877 0.3268 -1.3406 -4.3467 -3.2276 -1.9451 -4.6991 4.178 4.0246 -1.6712 -3.2851 -4.2206 -0.1812 -3.7176 -2.0823 -0.8288 0.3459 0.601 -3.0327 -1.5164 -4.9978 -4.3004 2.0267 -1.9009 -3.4172 -2.8513 3.0117 2.7084 2.945 5.4502 -0.3774 -4.8753 5.9842 6.1886 -2.4811 7.2567 7.4612 7.9951 -2.1791 -3.2333 -3.6793 -5.2128 -4.3301 -3.627 -2.7544 -5.5839 -3.4391 -0.7863 -4.0545 -5.6323 -5.5572 -3.3838 -5.1197 -4.1424 2.3052 3.245 3.5803 1.926 0.5052 -0.8208 -0.0371 -5.4247 -4.0993 -5.5984 5.4333 5.7863 -2.8999 -1.431 -2.5569 7.6741 8.0359 8.9861 -2.5195 -1.8485 0.1376 3.7416 3.0412 4.7278 -1.3939 -4.3402 -0.6567 -1.8471 -0.6937 -1.5423 -2.2765 -0.8498 -3.6744 0.7395 -1.9 -1.5583 -0.4716 1.2326 1.586 -3.5341 -5.7529 -0.7668 2.9255 2.5721 3.4186 0.03 -1.9089 1.3599 -0.2363 3.1581 2.1102 0.9424 -0.9947 5.6511 1.3627 -0.5747 0.6041 -1.242 -2.0804 -0.5438 -2.3395 -1.6588 -4.285 -3.6561 -4.4185 0.5294 1.1587 -3.2174 -2.6872 -4.1703 -5.7165 -6.2074 -6.3002 -2.7866 2.1462 1.4156 1.5889 2.8076 2.376 3.9492 1.302 1.7352 2.653 1.5402 -1.9138 6.6495 5.6614 5.3994 2.2784 -1.1647 0.9308 -2.9033 -1.2687 2.2856 -1.9836 1.6787 -0.2115 -1.2334 0.4122 0.7818 1.3864 0.0284 -1.7704 -0.8154 0.1908 -0.4786 -0.0349 -1.8684 -0.9927 1.204 0.8591 -0.9883 1.6526 0.7631 1.1438 -1.0476 0.7998 -0.1534 0.6127 1.6049 -0.0296 0.3935 -2.8588 2.621 0.9142 -0.5148 0.5777 0.5268 -0.9021 -0.3814 0.8301 -2.724 -1.9884 -1.2795 0.0807 -1.3837 0.0423 -0.1075 1.5781 -1.6659 2.1058 1.382 2.345 1.3578 1.3263 -0.1698 2.0906 0.67 -0.9193 -0.3586 -2.313 -3.4846 -3.5352 2.126 3.2972 3.2386 1.636 -0.9342 0.4246 0.2686 1.6402 0.9351 -1.61 -0.6825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005FD0E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.0838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17988647329175368521 10369192 42 18128824053425692424 11578080 2 17917159277707055102 11828422 8 17185033869642382533 12082328 90 18411136953545875462 12160290 23 17910351144889679491 131258 43 18124035899176339116 13690498 29 18201433722954909006 14068700 686 18343306955198506382 14294032 229 18059288748242504985 14713325 29 18342455932765239239 14955137 171 17979633764879133055 15338160 23 18342741814657769289 15876981 60 18259990395939336572 18393751 57 18048317748206170689 20101258 96 18339077206927115313 21033648 29 17980498766987335769 21120745 212 18408880767726256573 21716022 299 17755027723900283829 21796203 349 17828790647968519403 21927370 108 17968386752811151187 22907989 373 18053066641388085181 3418910 222 18120095233088152036 3552219 110 17896048804777650055 392239 28 16516551901103019344 4058900 60 17624701159087655137 469060 322 17821998822713997484 57527293 21 18121218671888362001 5912855 24 18335133163823684586 6673363 416 18265624367658624300 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 747.46 15.29 6.67 2.19 34.11 2.29 -0.56 -4.27 3.65 -16.02 0.04 -1.66 0.31 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1610.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 415.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 42 33 60 32 34 48 57 12 49 55 8 45 53 58 54 56 5 31 25 10 59 36 44 50 14 51 26 24 38 43 13 52 19 9 47 39 7 2 46 30 28 27 22 21 37 23 35 40 18 3 16 20 17 11 6 41 4 15 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.57 10 -0.71 11 0.58 12 0.3 14 -0.12 15 0.5 16 -0.14 17 0.63 18 0.56 19 -0.1 2 -0.57 20 -0.15 21 -0.15 22 0.5 23 0.5 24 -0.05 25 0.08 26 0.08 27 0.08 28 -0.33 29 0.14 3 -0.85 30 0.18 31 -0.02 32 0.28 33 0.28 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 -0.15 4 -0.36 47 0.45 48 0.15 49 0.15 5 -0.36 56 0.15 6 -0.36 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 8 -0.96 9 0.59 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 5 7 11 14 17 18 rings 5 9 10 24 28 29 rings 6 16 20 21 25 26 27 rings 6 31 34 35 37 38 39 rings 39 1 0 1 1 1 0 0 1 1