56074533 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 8 8 8 8 8 8 8 7 7 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 6 -1 9 1 1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 20 21 21 22 22 23 23 24 25 25 25 26 26 26 16 18 14 25 19 26 17 19 9 9 10 17 28 20 11 12 13 19 15 27 14 29 15 30 17 31 32 20 21 22 23 33 24 34 24 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 2.635 -6.0154 -4.006 0.4044 -2.2033 4.4587 3.4172 -0.8947 4.1327 -2.1908 -3.2673 -2.3997 -4.5524 -4.7614 -3.6849 1.4909 0.2838 3.8372 -3.0831 4.59 4.3006 5.8065 5.5172 6.2701 -6.1574 -3.9278 -1.6232 -0.7943 -5.4118 -3.7777 1.5819 1.3396 3.7294 6.4043 5.8791 7.2175 -7.2187 -5.882 -5.6103 -4.078 -2.962 -4.7222 -0.2241 -1.6873 2.7212 -1.5566 2.8002 -2.793 -1.8085 0.3699 -1.7619 -0.1318 0.7209 -1.5072 0.198 -1.1774 -2.03 0.5642 -0.3436 0.2441 2.1626 -0.4973 1.4829 0.0001 1.9803 1.2388 -3.1025 4.1378 -2.2345 1.3778 0.8402 -3.107 1.1136 1.2697 2.0684 -0.5665 2.9439 1.6259 -3.3331 -3.4546 -3.6274 4.6559 4.4063 4.4322 1.0088 -0.1626 -0.9307 0.8014 0.4987 -0.2044 -1.8672 0.4123 -0.8388 0.2651 0.0197 0.3669 -0.1237 -0.0217 0.2238 0.7539 0.6595 0.5342 -0.0913 -0.3763 0.9774 -0.8439 0.5097 -0.4007 -0.0476 -1.1225 0.5542 0.3255 -0.301 0.3142 -0.1917 1.5781 1.6926 -1.5537 0.856 -0.7642 -0.1864 0.9523 -0.8381 -0.1707 -1.5606 -1.8133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0357A12500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.0541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18334012800608967338 10670039 82 18259983773590622660 11056379 131 18408039603003284947 12107183 9 17683224881583913464 12730499 353 18130227168318275754 12788726 201 18187354450981338427 12916748 109 18334012817424826922 13073987 5 18259980466470800570 13617811 41 18261394515791774975 13668630 136 16916797309404101534 14347332 77 18411695483107556419 14573314 32 18411702080219215692 14790565 3 17618787955716129353 15131766 46 14833842998421944161 15419008 42 17984131561868212342 15537594 2 16558750126573731814 15961568 22 18187646968256377852 16087824 20 18335413545192222021 17844677 252 18410297995143558624 19427546 20 18187640306988363621 20645477 70 17775293751057553238 21033650 10 18042703731712113176 21267235 1 18265335187367938827 21315763 129 18409164407598748912 22061861 79 17704075079780068684 221357 26 18342737455071064488 22289505 5 18341611461503382312 22393880 68 18337106753014443634 2297311 6 18340490057973091985 23557571 272 18410294722167618776 23559900 14 18339916129999398905 255183 451 17906445882058444023 283562 15 18261106379674047267 335352 9 18336818798150875999 34797466 226 17987808535158195396 351380 3 14908186356426474698 46194498 28 18200598107023982020 497634 4 18060146444441701457 5104073 3 18201718418750904130 5283173 99 18409448055507287952 59755656 215 18339642347145480930 6898599 12 18261386690551584173 7237137 82 18187639207165408581 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.02 16.88 3.68 1.02 7.39 2.34 -0.2 -2.73 -2.82 -5.37 -1.1 0.83 0.06 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.182 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.1 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 56 76 139 104 54 166 17 97 81 37 28 44 123 91 79 84 13 154 73 119 149 128 82 51 49 159 125 5 94 117 77 127 162 165 138 132 72 41 145 146 62 158 60 112 48 22 21 105 40 16 121 108 64 151 141 129 11 43 122 96 4 67 7 10 92 93 74 115 103 124 134 78 53 19 68 152 100 83 156 95 147 130 3 150 33 157 99 131 61 24 155 85 80 75 47 30 161 6 9 45 8 153 2 42 143 148 36 14 120 106 66 142 167 98 57 58 29 107 32 88 114 23 70 38 144 90 113 27 110 52 89 59 12 35 50 31 101 116 137 18 109 111 55 140 160 133 39 102 20 86 163 87 136 25 34 71 26 46 65 135 15 164 63 118 69 126 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.12 11 0.09 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.34 17 0.57 18 0.08 19 0.63 2 -0.36 20 0.13 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.37 29 0.15 3 -0.43 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 -0.55 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 6 10 11 12 13 14 15 rings 6 18 20 21 22 23 24 rings 26 0 0 0 0 0 0 0 1 9