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2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 9 10 13 43 1 1 9 1 11 8 44 2 1 12 5 22 23 49 1 1 26 24 36 37 63 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 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 83 0.1474 3.2853 3.0488 -3.2606 3.144 -2.3309 3.2706 1.42 0.0838 2.6495 -1.1228 3.706 1.4437 2.6175 3.04 1.5834 -0.7348 1.5978 0.6728 2.6636 -0.4175 2.8448 5.1409 -3.3772 -2.4167 -4.6943 4.5106 0.805 0.906 2.9806 -1.2351 1.1084 0.0758 2.1805 -0.9911 -4.7192 -5.8915 -4.2592 -5.2023 -4.2823 -5.2255 -4.7655 1.5042 0.0191 2.383 3.5006 -1.0635 -1.1792 3.7431 0.721 2.4257 1.2335 -0.6431 -1.7685 1.7789 3.0852 5.2288 5.6109 5.7362 -2.0713 -3.4237 -1.7731 -4.8781 4.2867 4.9935 5.1897 -0.0352 1.7406 3.812 -2.0763 0.4995 0.2645 2.399 -1.6362 2.4788 -5.7907 -5.9812 -6.835 -3.9045 -5.5444 -3.9286 -5.595 -4.7826 -1.3058 -0.4775 -4.6669 -2.7978 -1.5787 -2.0876 1.4232 -2.628 -1.8845 -1.6939 -2.8241 -2.7931 -3.2269 0.8091 -0.4369 1.6561 -0.1987 2.7889 1.3641 2.6117 0.4834 -3.2722 -2.5401 -2.1552 -1.3377 -1.4241 0.9598 3.9492 1.9824 3.5373 0.222 4.8833 1.7175 4.6784 0.8353 -0.0173 -2.2171 1.0553 0.2015 2.347 1.493 2.5658 -3.4597 -1.0775 -0.7226 -2.0634 -3.5359 -3.4149 -3.5724 -4.0381 -3.6595 -2.4636 0.5168 -0.524 -3.1264 -2.7706 -1.8494 -3.4803 -2.1321 -0.3162 -1.3224 -1.8086 -1.363 0.5422 0.2181 1.8114 4.123 2.6679 3.3846 -0.4623 5.778 2.1961 5.4161 0.6248 -4.9382 -2.5015 -3.16 -1.6746 0.9132 -0.6027 3.1829 1.6633 3.5713 0.027 -1.9617 -1.8818 -0.3852 0.0667 1.6126 0.9035 1.6156 1.3373 1.4539 1.4051 -0.5195 3.029 -0.1416 -0.7539 -0.5168 -0.1488 0.3525 -1.6118 1.2336 -1.4573 -1.6863 -0.9638 0.6643 2.8772 0.9654 1.4988 0.4755 -2.85 2.2342 -2.5693 1.4724 -3.9377 2.3376 -3.7986 0.3926 0.4238 1.1564 -0.8974 0.6302 -1.4237 -0.6598 0.9069 2.0771 1.8703 2.039 2.2314 0.4842 0.2521 3.1465 3.2511 3.7857 0.6765 -0.1914 -1.4829 -2.6283 -1.8068 -1.274 -0.1392 2.7036 3.2884 3.6278 2.0388 2.483 0.8613 1.5984 -0.1909 -2.9805 2.9141 -2.4844 1.5713 -4.8941 3.1054 -4.6467 -2.6215 -0.629 0.9775 0.5535 2.1711 -1.5395 1.2266 -2.4307 -1.0699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396555800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.4331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18189038919347349530 11513181 2 18263380216348406143 11582403 64 16984632933104249732 12128747 34 18411982502539120308 12156800 1 16322943133452682726 12422481 6 17604969494960811465 12788726 201 17978514126844463698 13583140 156 18271802475617376653 15444296 8 17412776941754071886 15968369 153 17916287369972253432 17974551 9 18410301311016768285 20764821 26 16878767306801883023 22121540 332 18192715763994029364 22149856 69 17827948397077654523 24941158 1 18130506422184938654 469060 322 16978410866060517653 508180 173 18335711489849137915 508706 21 17676491653286343379 550186 83 16153704314813568861 563151 74 18059845225215383680 77296 10 18272643589412222447 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.92 10.09 6.02 3.38 11.61 1.92 2.08 -2.58 -0.9 -4.85 -2.9 -0.98 0.83 3.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1781.003 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 4 17 18 19 25 23 29 36 32 31 15 20 7 12 35 10 14 21 5 28 9 2 30 22 11 24 26 37 3 34 8 13 1 33 16 27 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 1