70694434 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 8 7 8 22 5 24 25 11 18 6 8 19 10 11 9 20 21 12 13 14 23 26 15 27 16 28 18 29 17 30 17 31 32 33 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 3 6 8 19 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 0.2325 -0.4203 2.8284 2.987 1.9342 2.2895 -1.8393 0.5085 -2.5237 2.2538 2.6592 -3.0381 -2.6454 2.5843 -3.6742 -3.2814 -3.7959 2.9408 2.0155 -2.2548 -2.0041 -0.1061 1.9748 2.5828 3.7835 2.7057 -2.948 -2.2525 2.5641 -4.0743 -3.3766 -4.2911 3.2075 -2.127 -1.6398 -2.4251 2.0373 -1.5265 -0.0674 -1.8295 -1.8065 -0.5599 0.5141 0.7301 0.305 -0.2456 1.8563 1.4844 0.9336 1.7987 2.5677 -1.7857 -2.1978 -2.615 -1.3428 -0.0617 -3.3931 -2.3025 0.3358 0.0722 -0.911 2.3304 2.1582 1.1783 2.7169 3.6175 -1.2478 0.9253 -0.3644 1.1377 0.3717 0.1741 0.7302 -0.0928 0.3132 -1.0885 1.2451 1.2791 -1.0402 -1.2393 0.8915 -1.4278 -0.462 -0.105 1.4349 1.6751 -0.0168 1.8445 -1.9664 -0.1585 -0.0287 2.2554 2.3369 -1.8039 -2.2138 1.6435 -2.4817 -0.7639 -0.1691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436B62200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.643 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18339082717180699773 11221954 11 18335426785083153249 11615756 256 18336274504300868897 11615756 56 18042114367609477901 11640471 11 18059842974499526871 11725454 13 16341709937581646128 12173636 292 18202285801664429523 12202030 40 10591764242636404987 12422481 6 17968916670904536144 12633257 1 17676756609106742016 128993 33 18269287892144578133 13122387 1 16463889412905945717 13134695 92 18195804060038112254 13693222 7 18408891762520813467 14250199 8 18270398261750020899 14251757 17 17905371512593628620 14386348 128 18336840765579071357 14713325 29 16595670791237897070 15295992 7 18115598024054944603 15342168 16 18336555975441697505 1601671 61 18408885114760791170 1798214 55 18411142471423731825 18186145 218 18272658943181612377 18219364 16 18041277665141222869 18981168 100 18335424598802524135 192875 21 18057035818129059289 20621476 13 18336256830664108965 21475661 188 17753607945679011661 21524375 3 18266178516443145602 21731516 1 9150905987190066242 22749437 52 18336819874921655025 350125 39 18337122253335721714 3524813 1 17824823339220657685 3797600 57 15940386023852009220 474 4 18410006598934662977 49207404 50 18114477724716741273 8050 44 18409164454421155699 9971528 1 17985821537094855226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.62 7.32 2.92 1.4 3.05 0.18 -0.07 -4.43 0.26 -1.73 -0.16 0.23 -0.28 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 739.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 225 94 178 241 246 61 171 181 240 25 194 163 59 162 189 2 215 234 177 222 129 95 244 203 67 111 106 107 223 14 73 149 235 174 232 192 237 238 10 126 150 224 34 117 33 88 201 147 99 42 49 221 184 156 35 236 52 113 151 219 154 60 120 230 193 195 155 170 199 108 41 38 229 185 125 79 228 245 93 141 90 226 62 166 44 220 3 152 183 53 164 115 71 54 211 119 204 250 48 191 132 206 188 251 91 114 207 160 142 12 227 105 242 76 134 55 130 75 248 96 182 83 187 205 112 165 102 87 51 47 58 82 161 103 92 17 124 233 8 169 247 110 5 127 104 26 123 249 68 22 144 196 18 30 39 85 116 209 139 179 216 46 213 36 218 24 146 28 6 137 81 15 40 31 9 109 167 243 70 4 190 13 131 214 84 176 77 23 74 140 65 148 217 11 32 145 16 128 50 118 86 7 80 89 173 20 159 175 138 37 198 57 136 157 158 45 210 168 212 43 172 100 208 135 56 27 98 66 239 231 202 197 200 69 186 122 78 19 101 29 133 121 180 72 97 143 63 153 21 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 0.16 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 2 -0.73 22 0.37 23 0.15 24 0.36 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.99 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 5 0.47 6 -0.14 7 0.44 8 0.57 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 6 10 11 14 18 rings 6 9 12 13 15 16 17 rings 18 1 0 1 0 0 0 0 1 2