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-1.9076 1.4431 2.1525 -0.5572 0.9082 -1.9538 1.7262 -1.8451 1.9881 -1.2317 0.611 -1.8479 1.9858 -1.6568 -0.1285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000207D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.1791 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.789 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16371012939688571605 10162869 55 18341885312163946302 10319926 262 15864075394394406169 10554248 39 17560518387433651037 11135609 127 18201429324934979632 11456790 92 18114174216679693320 11524674 6 16443070504342620459 11646440 116 17530686502289075485 12166972 35 10665232548732171007 125118 31 18334860498030398573 12539765 74 17560814191001652615 13167372 99 18342459210273770000 13533116 47 18186800241381608242 13617811 41 14620798214861206296 13685833 64 10664102255341919401 13692114 37 16515689986870464546 13782708 43 8358261419360578261 14251764 18 17274820251454779283 14429380 56 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17896612849657575195 4073 2 18338799021516402370 4093350 32 18412826876256413286 444735 82 18334579061640029980 44555599 121 18201445752810516281 445580 167 18201996656044777669 4760202 170 18335408059781046341 5104073 3 18187367687975819810 5372103 7 15050590799890478984 54039377 194 7925372731619839232 60111433 81 17487045920159901504 68570916 9 18340203110960704759 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 25.72 2.19 1.33 29.06 1.42 -0.1 8.83 -2.22 -4.96 0.08 0.29 -0.04 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1155.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 42 63 50 10 21 43 70 44 38 32 69 74 8 73 59 40 54 51 17 48 26 77 12 30 55 49 83 6 53 41 3 47 11 15 57 19 35 71 76 13 25 29 56 58 61 22 72 84 5 7 27 64 81 2 34 28 23 9 46 31 16 60 14 82 20 52 4 37 39 62 36 65 33 75 67 45 68 24 80 18 79 66 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.45 10 0.27 12 0.37 13 0.37 14 0.42 15 -0.14 16 -0.14 17 0.1 18 0.14 19 0.28 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 3 -0.65 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.42 55 0.42 6 -0.84 7 -0.98 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 6 15 16 20 21 24 25 rings 6 17 22 23 26 27 28 rings 6 2 14 15 16 18 19 rings 6 5 6 9 10 12 13 rings 28 1 1 0 0 0 0 0 1 1