44622865 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 16 16 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 20 21 23 23 24 24 25 26 26 27 27 28 29 29 30 30 30 31 31 31 17 22 22 25 29 13 14 10 11 12 18 19 18 20 44 21 26 22 24 13 32 33 14 34 35 15 16 36 37 38 39 17 19 18 40 41 42 43 21 45 46 23 27 47 25 29 30 28 31 28 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 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 2.9062 5.9016 7.8106 1.5632 0.5128 -1.4432 -3.5314 -6.5048 4.9857 0.7348 0.366 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2.1797 -1.9755 -0.9406 1.0982 2.2276 -1.7857 -1.2209 -0.0715 1.0325 0.6251 0.1925 -0.1535 0.655 -1.1141 -2.3665 -2.4171 -0.3693 2.1121 2.5505 -0.0565 -1.4165 -1.661 1.8516 2.8341 2.3542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8E41100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10050765 1 18121218671619726047 10076449 9 18343299275332087900 102385 1 17762055445758689198 10670039 82 17418380216466265757 11456790 92 18342733035850332553 12539765 74 13912317971475915740 12741549 16 16877946070932809418 12788726 201 18343297111660035682 13540713 4 18053097320529488243 13835254 42 18042962263131920688 14068700 675 18113616793995883785 14117953 113 18259976073046493270 14170010 4 18334860480850314817 14849402 71 18336260142315820801 14937079 2 18410856517012584680 15183329 4 18413669106400117983 15439362 3 18124314904969737412 15849732 13 17240483606782883191 16090146 7 17531511110668072719 18365409 1 16588598500119271839 18681886 176 17967821531279037195 21049683 271 18201718452942122733 21304303 172 17968085469371736592 21792961 116 17988643033975788050 22311459 1 18410011044136630823 23559900 14 18263365789362704585 24771293 8 18040442066194869568 24771750 20 18126835002457084908 24893992 56 18342457011646380875 249057 3 18334295336427165895 3178227 256 18341603820418784147 335352 9 18410854334942033511 4112364 45 15141257477108438576 5219985 9 18409168822550997936 6081469 158 17749101232299987382 6086070 43 18341608162382904923 6371380 46 18272369733401909939 9862260 156 18273496766842073172 9962374 69 18335145242152221015 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.62 26.43 2.93 1.62 20.24 4.44 -0.18 -14.78 -2.01 -3.06 -0.36 -0.74 -0.05 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.823 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.5 Conformer RMSD 7 2010.01.21 1 Diverse Conformer ID List 6 2012.02.08 1 120 19 113 53 109 70 69 58 75 80 52 118 85 73 62 57 133 128 47 67 26 125 84 124 61 55 132 82 21 37 39 87 43 110 130 111 20 38 135 29 100 46 121 114 13 35 65 116 18 44 122 66 60 40 119 64 89 108 104 136 56 112 7 126 74 98 78 88 12 107 131 11 71 101 27 30 99 31 105 50 68 45 54 42 106 86 63 77 96 91 49 41 14 33 134 117 34 76 2 79 95 22 127 90 83 102 51 17 72 115 25 93 123 3 92 59 94 97 129 36 15 9 32 48 16 103 24 4 81 8 5 23 6 28 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.29 10 0.37 11 0.37 12 0.1 13 0.28 14 0.28 15 -0.14 16 -0.15 17 0.37 18 0.41 19 0.16 2 -0.08 20 0.51 21 0.17 22 0.43 23 -0.15 24 0.05 25 -0.14 26 0.17 27 -0.15 28 -0.15 29 0.52 3 -0.34 30 0.18 31 0.14 4 -0.56 40 0.15 43 0.15 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.62 7 -0.87 8 -0.62 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 1 9 acceptor 3 6 7 18 cation 5 2 9 22 24 25 rings 6 4 5 10 11 13 14 rings 6 6 12 15 16 18 19 rings 6 8 21 23 26 27 28 rings 31 0 0 0 0 0 0 0 1 2