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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 -3.6869 -2.3614 -0.9718 2.6985 6.4792 -2.3022 0.7183 -2.9127 -1.4462 -1.4258 -2.6859 -2.8838 -0.1243 0.0142 -3.9076 -2.6999 -3.607 -2.165 0.6419 -3.4193 -5.0726 2.0737 -4.8014 -5.5253 2.7698 2.0506 -2.339 -4.3249 4.2012 4.6679 5.09 6.0233 6.4454 6.912 7.8768 -1.4792 -1.7937 -2.5204 -3.9418 0.361 -0.2017 -4.8057 -4.0846 -3.389 0.1292 -3.0444 -2.7088 -5.2329 -5.6548 -4.7525 -5.3144 -6.6116 -5.2032 2.4976 -4.4753 -2.9077 -1.2924 -2.399 -4.6392 -4.5024 -4.9144 3.9838 4.7472 7.1369 7.9763 8.0632 8.4727 8.1831 3.7929 -2.2252 0.5873 2.0676 -0.3447 -0.1053 1.1621 1.2459 2.0043 0.484 2.2437 0.9176 2.3278 0.1147 2.5592 -1.4371 -1.903 0.8999 -1.0173 -3.4047 -1.7135 1.1275 -4.0286 -3.0884 -0.169 -1.1573 1.2694 1.6099 -0.3626 -0.2606 -0.6479 -0.444 -0.831 -0.7294 -0.5439 2.5548 0.2234 3.0893 0.6899 3.1982 2.5398 2.6569 1.7839 -1.3779 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17845354691555692107 11443803 9 17751348496829343589 11456790 92 18057062405270144507 11763715 3 17824566250957711829 12633257 1 18338818748501159352 13383661 66 15794853573983510963 14068700 675 18114459084242678527 14705955 166 17704357679648347691 14844126 61 18040714736668159665 15183329 4 13190324761272954058 15361156 5 17241618213111109262 15513586 35 14547302541234707658 16114785 44 17840873979883271865 18603816 31 17095237025241874083 19841028 212 18047475814209754363 21033648 29 16630238122418278442 21315759 148 17703517631991295046 21639891 77 18341890818818577817 22122407 14 15984545494968558986 23569914 152 12255503456814529386 3380486 145 18190763963187205405 376196 1 15476515997210736025 397830 11 18341884239086695496 469060 322 18334023790966222942 484985 159 18040988549433894039 5080951 261 18341881992465326559 5104073 3 18341609352473895744 56638632 33 17838618117288493563 57527293 21 18262253186711975556 9981440 41 17901387784361334845 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 675.99 15.98 3.59 2.77 31.18 1.17 -2.88 8.81 -6.74 -8.71 0.59 -0.24 -1.5 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1469.852 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 15 24 23 10 16 6 18 20 13 21 19 4 11 8 3 5 17 9 12 22 7 2 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.68 10 0.44 12 0.36 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.06 18 0.57 19 -0.15 2 -0.57 22 0.62 25 -0.01 26 -0.15 27 0.3 28 0.3 29 0.03 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.57 45 0.15 5 -0.36 54 0.15 55 0.4 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.47 8 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 17 20 21 23 24 rings 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 29 30 31 32 33 34 rings 6 7 14 19 22 25 26 rings 35 4 4 0 0 0 0 0 1 1