66875909 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 16 8 8 8 8 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 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 30 30 30 32 32 33 33 34 11 14 9 17 18 20 31 62 31 10 12 40 11 15 9 10 35 36 11 37 38 39 13 41 42 16 19 15 21 22 18 43 26 27 24 25 44 23 31 45 28 46 29 47 30 48 49 25 50 51 32 52 33 53 29 54 55 56 57 58 34 59 34 60 61 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 9 2 8 11 37 3 1 20 3 23 31 45 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 0.9995 3.5168 -4.3129 -1.8429 -3.229 -0.1878 3.0809 2.2508 2.2998 0.9583 2.2375 -1.4287 -2.6295 1.6221 2.7409 -2.9118 3.3958 -4.0353 -3.471 -3.3308 1.154 3.4133 -3.934 -4.8768 -4.5947 2.7476 3.922 1.8377 2.9528 -5.1046 -2.8162 2.6253 3.7997 3.1512 3.1048 2.385 1.4426 0.871 1.0121 -0.0887 -1.4056 -1.524 -2.2603 -3.2624 -2.4676 0.284 4.2855 -4.2922 -3.1652 -5.753 -5.2496 2.3402 4.4275 1.4918 3.4717 -5.5088 -5.9129 -4.7954 2.1224 4.2092 3.0563 -1.5149 -1.2156 1.4121 -0.3301 -2.1528 -2.8031 1.5707 -1.4095 1.3784 0.9407 0.9642 -0.556 1.2137 1.3817 -2.7962 -2.6987 0.4401 2.2954 0.5968 2.48 -0.518 -4.0334 -3.8829 -0.1784 1.695 2.6364 3.515 1.9779 -5.1897 -5.1178 -1.0726 -1.9398 4.4171 2.8799 4.0994 0.9475 2.4652 1.3928 -0.1282 1.2959 2.5848 0.1649 1.8083 -0.4207 3.2224 0.1423 -4.0981 -3.8382 0.8582 -0.2428 1.8221 3.4917 3.7844 1.0291 -6.1575 -6.0279 -0.7546 -1.0173 -2.1178 5.3676 2.6326 4.8018 -3.0768 0.3146 -0.2808 0.5708 2.423 0.741 -2.3813 -1.1962 -2.3352 -0.8624 -3.0393 -0.664 -3.0711 -2.2031 0.0194 -0.8133 -1.2133 0.7558 -0.4017 -2.3812 1.5773 0.4907 -1.1859 2.9412 -0.5798 -1.5698 0.5605 2.008 0.107 -0.7204 3.3354 1.502 1.6175 3.0651 2.8698 -2.8745 -2.4046 -0.3442 -3.0481 -4.0835 -2.3501 -3.3979 -3.9887 -1.0843 -3.147 1.414 1.1363 -1.832 2.9241 3.72 0.05 -1.708 -0.4094 2.1658 0.4607 -1.0086 4.3018 2.5996 3.4315 1.4651 4.0401 3.6927 2.4017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC720500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4013 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.108 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 18045471326837883917 10764073 3 17826479251324654650 10842077 115 18114730573863108757 12156800 1 15959134982118063775 12788726 201 17114373746124727942 13402501 40 17536321336653133999 13642711 20 18059012911882426377 14725015 67 17027105611881861909 14932702 115 17536056379703789262 150020 26 18189352211331005447 15297060 5 17473031557092253475 15351339 4 16456843772786105573 17974551 9 18122629340601089301 1979834 28 17898881155668843139 22122407 14 17988647329418299321 23559900 14 17969226633860699245 238918 7 18261945340809698778 24893989 43 16012455627378601209 24941158 1 18343294843094416066 469060 322 17834101319110383247 550186 83 16694755170632470056 581034 39 18048048650876164990 6376802 137 17329686744779902730 6823239 73 17604727568032243959 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 670.11 10.1 7.06 3.77 10.23 4.37 0.86 -2.86 3.53 -11 2.74 2.49 -2.67 7.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1419.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 240 213 23 20 78 267 265 220 112 249 261 269 189 223 177 215 15 21 200 101 253 210 275 69 222 119 53 197 117 235 126 90 248 188 60 46 5 36 141 24 193 153 140 174 49 204 273 74 205 277 182 127 252 179 35 245 26 136 42 33 72 199 165 91 38 68 264 108 57 44 137 94 47 270 230 110 263 178 41 13 48 162 139 124 92 120 160 56 251 202 85 242 258 4 102 97 98 2 150 62 130 154 254 250 82 65 203 63 103 89 175 55 135 138 148 218 7 109 246 81 208 170 209 93 107 52 19 272 194 106 227 159 10 192 104 37 105 172 268 79 229 88 234 147 221 257 226 29 190 73 238 207 96 61 233 115 83 132 70 262 231 152 75 66 111 206 241 187 149 113 28 25 158 274 12 224 247 71 67 176 191 64 276 155 244 129 201 22 164 180 133 212 217 151 228 211 9 54 122 219 239 27 168 87 173 198 195 8 279 167 260 181 243 236 256 121 196 86 59 11 185 166 131 17 142 225 80 216 255 266 39 30 163 171 6 134 76 51 161 259 144 128 31 125 45 145 123 43 271 77 99 100 169 237 16 114 58 143 116 84 3 186 184 50 156 183 157 214 34 40 18 118 146 232 95 32 278 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.08 10 0.27 11 0.2 12 0.41 13 -0.14 14 0.04 15 0.23 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.34 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 31 0.66 32 -0.15 33 -0.15 34 -0.15 4 -0.65 40 0.36 43 0.15 44 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.9 60 0.15 61 0.15 62 0.5 7 -0.57 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 4 5 31 anion 5 1 7 11 14 15 rings 6 13 16 18 19 24 25 rings 6 14 15 21 22 28 29 rings 6 17 26 27 32 33 34 rings 34 2 0 2 0 0 0 0 1 1