54691642 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 16 16 9 8 8 8 7 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 15 15 17 17 17 18 18 20 20 20 21 22 22 23 24 26 26 26 11 13 13 17 21 14 38 16 19 10 16 27 18 19 31 25 11 12 14 13 25 15 16 28 19 29 30 21 22 23 24 26 23 24 32 33 34 35 36 37 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 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 -1.7735 -1.0276 2.5738 -2.6185 -3.6982 1.6805 -2.8993 1.8678 -1.9771 -2.4398 -2.363 -2.016 -1.6247 -2.7359 -3.1818 -3.2856 0.6319 2.6434 1.447 4.1717 2.9797 3.0713 3.7438 3.8355 -1.9945 4.9891 -2.9491 -3.4834 0.5611 1.1247 1.5952 2.851 4.0005 4.1648 6.054 4.7409 4.8046 -2.9103 0.8476 3.5271 -1.096 -1.9754 -3.1039 2.8705 -0.9827 1.2386 2.4075 -0.068 -0.4336 1.2647 1.8818 -1.7195 -2.6096 -2.2633 3.261 0.2302 2.4427 -1.7539 -0.9267 0.3951 -1.9188 -0.597 1.8959 -2.8143 -0.6962 -3.6106 2.7961 4.2301 1.0326 1.2599 -2.8148 -0.4575 -2.6263 -3.8057 -2.844 -2.8901 1.8813 0.7134 2.3321 2.7288 -1.7737 -0.6958 -1.3461 0.9836 -2.9741 -0.4092 0.9188 -0.6473 0.5213 1.3848 0.4826 -0.9766 1.4102 0.3628 0.4319 -0.8662 1.0657 -0.9546 0.4511 -1.5692 -1.9325 -1.5229 -2.3186 0.7719 2.3972 1.5376 1.9421 -1.5641 1.0099 -2.5956 -1.3541 -1.1285 -2.6021 2.8864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342873A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.1985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.742 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17541406551739287593 10928967 22 18272104789712539406 12363563 72 18130494246068900348 12553582 1 18409454656666027738 12633257 1 17416994809686302787 13965767 371 10231769863821629970 14114206 34 18041283175352323858 14251757 5 18123765149234288492 14659021 117 18126830609116763184 150020 26 14402699079427117133 15664445 248 17388816671919163877 17809404 112 18198879488544689098 20775530 9 18338239365833987022 21285901 2 17683771648511902973 21315764 21 15793674635320158010 23728640 28 17982741770127581520 238 59 17973155420534335024 58260988 647 18130210632831193935 70251023 43 18340487875808536755 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.94 8.29 4.46 2.37 9.06 1.06 -0.32 -8.34 -2.2 -2.16 -0.32 -1.31 -0.08 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 41 220 8 11 100 15 103 190 91 234 215 182 79 6 9 241 189 179 18 188 210 125 132 163 191 175 209 97 113 208 58 12 38 21 193 17 174 172 229 121 194 7 206 105 69 198 109 169 52 207 1 239 140 240 36 62 195 138 196 156 219 183 127 151 200 223 66 2 159 231 227 90 23 114 221 42 64 45 31 214 54 50 63 59 119 96 48 168 27 123 150 37 67 55 73 129 74 89 86 56 157 216 49 26 197 10 149 147 88 146 161 106 77 124 192 144 213 111 237 107 184 4 28 160 72 39 68 33 203 141 186 81 80 61 225 44 78 71 84 51 139 176 155 166 85 30 5 170 185 101 32 173 16 230 120 128 43 201 153 75 93 34 19 217 130 116 232 94 135 110 143 142 47 187 233 14 204 177 222 35 158 178 108 92 57 238 82 95 165 13 25 202 46 70 76 131 164 122 180 104 134 162 199 20 83 87 137 40 211 24 212 205 136 224 218 29 181 133 145 102 236 154 53 167 148 228 171 118 117 65 112 60 235 226 126 115 152 22 98 99 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 -0.14 16 0.62 17 0.29 18 0.12 19 0.57 2 -0.29 20 -0.14 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.14 27 0.37 28 0.15 3 -0.19 31 0.37 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 18 20 21 22 23 24 rings 6 7 10 11 14 15 16 rings 26 0 0 0 0 0 0 0 1 27