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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 14 11 43 2 1 10 1 13 9 44 2 1 12 6 24 23 47 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 76 77 78 79 80 81 0.9858 1.8757 -2.2809 -3.6053 -4.1871 0.3769 3.2547 -2.1002 -0.911 -0.2288 -0.004 -0.6974 -1.1606 -1.3369 2.7228 1.6539 3.4451 4.4161 1.8145 3.1806 4.2701 2.4051 -0.9723 -0.339 2.8429 5.4088 3.7233 5.0652 2.1924 -1.7034 -3.3732 6.2107 6.0394 3.4956 2.7296 -4.85 -4.9864 -5.9551 -6.2279 -7.1965 -7.3329 -8.66 -1.7993 0.0472 -0.5192 0.8758 -1.6056 -1.6845 -0.6238 -0.4749 -2.0803 -1.7832 1.3083 2.6519 -0.2693 -0.9428 0.4876 -0.0648 -1.2005 3.7331 2.3052 2.2061 5.5547 4.3265 4.9379 1.601 -1.5042 -2.4862 -0.7986 6.9753 6.6726 3.9165 2.5513 -2.4267 -4.1297 -5.8543 -6.321 -8.0495 -9.4776 -8.7738 -8.768 0.4803 -0.394 0.1772 0.5072 2.1165 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4.1726 0.9666 1.7446 0.0362 -1.7318 2.1867 -1.1524 -0.9592 -0.6783 0.7345 0.6285 -2.9724 -2.6878 2.6303 1.0573 3.6367 0.6728 -2.4549 1.0797 -2.0525 -0.4485 0.8401 -0.8299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C9400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.2551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11093857 51 17240490195352879498 11578080 2 16986292044626546922 117089 54 18055642707112575846 12166972 35 17632298956112511142 13383661 66 17487351343747036750 13533116 47 18341893030214844173 13782708 43 17203314608006644095 14068700 675 17346320350137306254 15001296 14 18264191677789169343 15219648 60 17458061573215693802 15324884 4 17827661445320776058 15721738 202 18131350795760124531 17909252 39 18409448068281166659 19311894 1 17910962339968637448 20775438 99 18196071460111802839 23559900 14 18040441022528457365 25223398 141 16343151203725065195 42767 28 18260261928847438985 437795 51 18187366579399269791 513532 50 18114172060215200674 57527295 17 18118694223239954466 5776283 40 18264498446092335548 6086070 43 18200028435257091925 70251023 43 18342742901211051240 86090 222 17968371333820451721 9962374 69 17988349455654553407 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 16.12 4.1 2.8 28.61 2.8 -2.17 -9.53 8.93 -4.73 -0.64 -1.01 -0.93 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1772.157 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 99 16 77 86 61 83 37 56 58 82 73 55 39 42 34 41 80 100 50 98 22 47 13 69 53 74 68 31 51 59 97 88 23 26 4 24 101 43 21 11 72 75 64 63 76 36 19 49 102 17 38 5 9 29 45 18 90 66 35 93 89 44 96 57 67 54 70 30 7 8 85 79 84 27 3 40 81 46 62 60 6 12 87 48 10 25 14 65 15 2 78 94 20 52 32 33 95 91 92 71 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1