26216 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 13 5 6 7 11 13 14 14 19 8 21 22 9 23 24 11 25 26 10 27 28 10 29 30 31 32 12 33 34 35 36 15 16 17 37 38 18 39 40 41 42 20 43 20 44 45 2 1 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 11 3 7 12 33 3 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 -2.9289 2.4051 -1.152 -1.681 3.0613 3.0785 0.9919 4.5289 4.5466 5.2809 0.2206 0.2551 -1.738 -1.9748 -0.7774 -2.9463 -1.4655 -3.7362 -2.4692 -3.4995 2.614 2.9922 3.0134 2.5894 0.8858 0.5532 4.5909 5.0078 5.0373 4.6092 5.368 6.2988 0.6349 0.2751 1.1822 -0.5706 0.0112 -0.3164 -3.1143 -0.7353 -2.2205 -1.9662 -4.5273 -2.2428 -4.1006 2.1746 -0.4902 0.6088 -1.6612 0.8092 -1.2677 -0.3041 0.6311 -1.5135 -0.2037 0.4072 -0.3469 1.9011 -0.5644 3.0003 -0.3799 4.0972 -1.491 -2.7198 -2.687 1.3727 1.4298 -0.7551 -2.2428 0.2601 -1.2911 0.1431 1.6118 -2.0546 -2.1526 0.3614 -0.4065 1.3952 -1.4353 -0.0992 -0.0628 2.5727 3.4337 0.528 4.8404 4.6105 3.6832 -1.4286 -3.629 -3.5667 0.4079 0.0002 0.3805 0.7806 0.2025 -1.0495 -0.3281 0.5951 -0.6981 -0.435 0.7908 2.118 0.2378 0.0993 -0.2068 -0.8327 -1.005 -1.1067 0.4875 -0.4383 1.0251 -0.7006 -2.0184 -1.1632 -1.2653 -0.5174 1.5764 0.6952 -1.515 0.192 -1.3711 -0.0847 0.9916 2.0096 2.6503 2.7803 -0.8343 0.6872 -1.3973 -1.3397 -0.4005 -1.8864 -1.8479 1.0349 -0.638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000666800000007 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.2182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18264502831512661148 11045515 52 18261107538740366589 11101153 10 18264497359523781204 11405975 8 18201442411731712946 11578080 2 17489293226735284921 11833330 49 18335698372992647753 12173636 292 18192148187838265821 12403259 226 18343016727214796824 12500047 106 18193559952626437508 12553582 1 18194141808556761111 12788726 201 18334848386084869769 12969540 114 18117547432554818197 13544653 18 17846221119386522546 14508225 48 18339353167066000365 14790565 3 18195247716045722001 15475509 8 18412820301283741615 15961568 22 18190456259331151380 17134986 127 17543342757435456669 17349148 13 17530963601210997962 17357779 13 18200859786142620997 17539 30 18412252927002451901 1813 80 18127433334620030863 19141452 34 18201447977856263171 200 152 17561084722053668994 20645477 56 18267594502688544152 20671657 53 18267871772828754175 20693207 138 17844264946988749142 20871999 31 18337378392906365349 21065201 7 18340484470500455138 21285901 2 18201997707853005119 21304303 282 17685451465481391509 21524375 3 17610908880712364665 221490 88 18201725055103123070 22393880 68 18269843013137731134 23175994 123 18263926712603492407 23402539 116 18410287042702640639 23419403 2 17346016957404330184 23526113 38 17681272483977283755 23557571 272 18272374157028060548 23559900 14 17986389989249438374 2871803 45 18341610442984314006 44062 13 18197786505499656182 46194498 28 17543597157465900479 5104073 3 18131069308326027562 5283173 99 18335125488917047405 58051976 100 18200879474404600630 6913067 236 17986086708380413642 7364860 26 17689711291903185505 7399639 24 18057308682366696184 81228 2 18410855473482789921 9709674 26 18272094846883841294 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 390.78 8.67 3.65 1.21 10.64 3.43 0.34 -4.45 -2.22 -4.39 -0.96 -0.04 -0.14 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 797.923 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 68 158 178 46 62 188 79 180 167 194 37 170 184 119 146 192 142 63 187 179 151 173 135 106 43 144 156 127 33 159 124 165 105 189 134 181 162 172 148 152 99 74 114 171 81 190 128 147 65 54 66 129 25 69 118 56 161 51 104 149 157 169 140 27 139 130 112 109 182 96 64 8 141 58 97 132 121 123 20 110 34 122 177 42 57 82 103 113 24 52 94 116 155 125 11 91 92 115 120 61 93 185 59 77 15 36 143 53 100 86 164 44 78 13 48 186 101 85 28 22 98 145 67 80 195 75 95 150 73 30 18 88 35 107 89 191 166 138 32 137 193 153 83 87 19 41 196 40 154 60 183 72 90 49 47 84 117 131 108 26 176 111 70 136 55 168 160 45 76 71 126 102 133 163 23 174 50 38 175 39 12 31 9 29 10 21 5 4 16 14 2 17 1 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 11 0.3 13 0.57 14 0.43 15 0.06 16 -0.15 18 -0.15 19 0.16 2 -0.81 20 -0.15 3 -0.48 39 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 5 0.27 6 0.27 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 17 hydrophobe 1 2 cation 1 4 acceptor 6 2 5 6 8 9 10 rings 6 4 14 16 18 19 20 rings 20 1 0 1 0 0 0 0 1 1