11498193 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 17 17 8 8 8 8 8 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 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 1 1 1 7 -1 10 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 26 26 27 28 30 30 31 31 32 32 33 33 33 34 34 34 36 36 37 37 37 38 38 38 39 40 40 41 41 42 42 42 43 21 23 13 28 38 29 35 42 10 13 14 17 29 33 34 39 43 12 13 15 16 14 18 19 20 21 44 45 46 22 47 48 23 49 24 50 25 51 26 28 30 24 52 27 29 27 53 54 31 32 55 35 56 35 57 36 58 59 37 60 61 39 40 62 63 64 65 66 67 68 41 69 43 70 71 72 73 74 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 11 12 13 15 16 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 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 0.8307 1.081 1.804 6.7357 -4.3471 8.4368 -9.7834 2.9132 -4.8535 -9.1191 0.7936 1.4027 1.8755 2.6392 -0.4988 0.6238 4.1175 0.9037 3.4093 -1.6494 -0.5717 5.2735 1.668 2.9105 -2.873 -1.7952 -2.9458 6.5298 -4.0728 5.0801 7.5926 6.1429 -6.0762 -4.4902 7.3992 -7.2764 -3.608 8.0508 -8.0108 -7.6638 -8.7776 9.694 -9.4952 0.2723 -0.0184 1.5983 3.9362 4.3179 -0.0575 4.3694 -1.6705 3.5007 -1.8687 -3.8942 4.1205 8.5666 5.9875 -5.9607 -6.2137 -3.9728 -5.3983 -4.1255 -2.68 -3.3441 8.3385 8.7831 8.0299 -7.788 -7.1102 -9.0866 10.4011 9.6449 10.0881 -10.3697 -0.2764 -4.9795 2.3662 -0.3247 2.3992 1.3596 -1.6662 0.2955 0.1705 -0.6056 0.2918 -1.0946 1.1573 -1.031 0.3912 0.7535 0.6969 -2.3052 -2.1616 0.7342 0.1501 0.8665 -3.4558 -3.3842 0.8364 0.2521 0.5953 0.3466 1.1941 1.5513 0.5114 1.7163 0.4479 -1.2402 1.1963 0.5103 -1.6821 -0.8225 -0.6409 1.7163 1.7632 0.8026 0.5979 1.7898 0.093 0.7438 1.6636 -0.0226 -2.351 -2.124 0.9395 -4.284 0.0671 0.6716 1.9819 0.1112 2.2539 1.4111 -0.3007 -1.4278 -1.8506 -1.567 -1.1112 -2.7386 -1.5786 -0.0121 -1.327 -1.6167 2.6304 2.7011 1.0265 -0.2887 1.2756 0.5522 2.6615 -1.0734 0.5162 1.9507 -0.4857 -2.1702 0.5078 0.7263 -0.9767 0.2717 -0.3683 -0.2766 0.3416 0.3687 0.3782 -1.8129 1.4144 -0.7319 0.5814 -0.3317 1.7501 0.4715 -0.5248 0.1266 0.3304 2.4123 1.7024 0.7831 -0.4094 -0.7282 -0.105 -1.6163 -1.7173 -0.8609 -1.3047 -0.8175 -2.0102 2.1885 -0.5525 -0.2438 0.5872 -1.7891 0.8364 -1.8923 -2.4083 -2.3216 1.9006 2.2154 -1.2343 1.0825 -1.3953 0.2849 3.4809 2.228 -0.9948 0.1316 -2.5477 -2.2302 -2.5068 0.0836 -0.8344 -2.9685 -2.0721 -1.8976 1.4498 2.2723 3.1605 -0.9597 -0.4387 1.0377 -2.5948 -1.7066 -0.8831 1.4689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF72D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 162.2659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14201114626370938148 10190108 129 18412259532345895444 10674148 151 15770060527464591359 11135926 11 18271228466275791999 11991303 11 18336263561189026766 12522641 33 18260830389191452491 12539765 74 17676486116540840002 12788726 201 16630527298635049275 13617811 41 18412546497208850684 13782708 43 12175607482799742036 13811026 1 17894634738134518043 14118638 360 18201157646942208145 15064986 266 18270410391170188273 15131766 46 17097221756691636196 15320295 40 11746930993427434823 15773216 30 18270405975739184446 15840311 113 14490194908194411870 15849732 13 13767924607005503705 18335252 98 18408605864745808723 18365409 1 18269273632806144719 20105231 36 16845575331650444237 20771845 171 18187369797142332718 21792938 131 16199877141796869430 21792961 116 16128661812742704281 23569917 315 18273214175934514806 23576562 1 18118128198290890524 24771293 8 17095526167389660541 249057 3 18130784594785875293 335507 130 18409730691026754967 3418910 222 18334299738954007693 4112364 45 14490485213476619270 4149490 64 18336262345138412275 439807 62 13470690339357111652 45377200 153 15840975781214937613 504579 68 17988928863790685625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 844.37 29.1 3.07 2.05 25.32 4.76 0.52 -11.13 -4.8 -1.47 -1.04 -2.4 -0.23 -2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1833.564 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 466.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 158 40 196 37 115 187 22 176 151 103 70 9 87 199 150 41 120 124 168 215 50 26 88 68 178 174 90 156 217 133 94 56 146 135 73 202 195 107 59 65 212 60 220 204 198 162 35 190 17 180 136 62 179 108 223 38 161 210 100 82 181 112 122 201 149 61 188 14 197 159 226 144 138 27 20 154 45 152 43 96 51 74 207 3 97 224 36 205 21 173 189 71 18 155 167 89 213 98 222 33 208 110 194 93 10 209 46 75 225 172 15 102 137 164 104 171 7 219 105 218 34 85 47 118 32 64 183 12 185 160 134 153 142 200 72 163 30 148 6 106 203 25 95 206 165 192 130 42 8 77 177 186 24 55 76 170 48 13 57 5 84 123 91 132 211 23 116 109 113 63 184 175 58 119 99 29 28 128 121 157 11 131 114 31 191 86 145 67 140 49 125 126 92 81 16 83 214 80 66 141 147 169 19 117 182 143 79 101 166 52 111 53 216 39 139 193 44 129 78 2 221 127 4 69 54 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 54 1 -0.18 10 0.57 11 0.35 12 -0.14 13 0.57 14 0.12 15 -0.14 17 0.44 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 -0.14 23 0.18 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.08 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.44 34 0.3 35 0.08 36 -0.14 38 0.28 39 -0.06 4 -0.36 40 -0.15 41 -0.15 42 0.28 43 -0.06 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 68 0.15 69 0.15 7 -0.75 70 0.15 74 0.15 8 -0.48 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 anion 5 8 11 12 13 14 rings 6 10 36 39 40 41 43 rings 6 12 14 18 19 23 24 rings 6 15 20 21 25 26 27 rings 6 22 28 30 31 32 35 rings 43 1 0 1 0 0 0 0 1 1