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1 1 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 1 1 1 1 1 2 1 2 2 2 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 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 9 13 10 47 2 1 9 1 11 8 48 2 1 12 5 22 23 53 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 84 85 86 87 88 89 1.0513 3.4326 1.0528 -6.7115 1.2871 -1.25 3.2345 -0.5473 0.3121 0.3091 -0.5534 0.734 -1.6044 3.2127 2.679 3.8383 1.9809 4.0173 4.2169 3.1454 3.8229 1.3067 1.0138 -2.438 -0.3608 2.7546 5.0974 4.8603 3.3849 4.0368 -3.5758 5.3127 5.0799 4.4562 4.673 -4.0763 -4.1293 -5.1302 -5.1832 -5.6837 -6.6109 -5.4166 -7.7042 -5.3155 -7.6032 -6.4088 -1.0851 1.0425 -0.3362 0.7995 -1.2273 0.0505 -0.3507 -1.1364 -2.2992 -2.2027 1.4574 2.3915 2.382 0.813 2.0694 0.5198 0.5994 -2.2014 -2.8058 -0.1366 -0.8326 0.5968 3.4276 2.7524 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0.2811 -2.6712 -1.1014 -1.6662 -0.3813 0.3121 -3.403 -0.3779 -2.9061 0.6256 -1.6609 0.3532 -1.9334 -0.9263 -0.7204 -0.8677 -0.098 -0.3924 0.3774 0.23 1.3199 0.5139 1.5012 0.1966 -1.4903 -1.2394 3.3136 -1.3248 -0.8505 0.0597 -2.4793 -2.7854 4.6238 5.4188 3.6458 4.4593 2.7259 -0.9555 0.6886 0.4998 2.0339 1.376 1.0464 2.1759 0.8096 0.8261 -3.0724 -1.6371 -1.2897 0.8734 -4.3694 -0.3568 -3.4906 4.9861 1.6296 -2.4554 1.1629 -2.9323 -1.3705 0.0196 -0.5117 0.8621 0.599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C9700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.8808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 217 11527407943739205251 117089 54 18272662207847641487 12422481 6 11887680602275274481 12633046 712 17632300042971333009 1361 4 18341336677811114079 13636023 20 18412546547814320779 13782708 43 17489582330148776511 14068700 675 17201360647089915070 15001296 14 18334290964202946205 16708801 149 13984930780700443239 17909252 39 18343021129144935625 20775438 99 18187372029966177386 42626532 9 17632296723172999953 4435113 14 18059863818482626215 513532 50 18334859399035118614 6201320 77 16700355018192980959 77296 10 18410859854322986949 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 908.24 17.19 5.64 3.43 30.87 0.26 3.84 10.67 -8.9 -0.87 -1.8 -4.46 1.99 3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1977.384 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 494.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 56 53 36 64 24 123 28 11 93 98 45 108 85 121 111 94 20 6 62 14 103 46 80 115 71 9 99 105 124 74 59 100 95 66 50 78 70 33 13 43 83 118 114 19 7 109 29 42 23 101 60 27 5 87 67 116 88 55 76 122 58 81 97 110 38 77 79 96 89 63 82 8 102 18 65 48 106 91 54 22 25 49 44 12 68 72 2 52 31 17 41 84 10 92 120 35 30 104 86 57 21 117 119 16 51 34 75 26 90 3 39 40 15 37 4 32 107 61 47 113 73 112 125 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings 46 3 3 0 0 0 0 0 1 1