102861 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 13 16 13 5 6 10 17 7 9 18 8 19 20 11 21 22 9 23 24 13 25 26 12 27 28 14 29 30 15 31 32 33 34 35 36 37 38 2 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 1 1 1 1 1 1 1 1 1 1 1 4 5 6 10 17 3 1 5 4 7 9 18 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 1.1368 2.8364 0.6278 0.887 0.3568 1.272 -1.1384 1.8674 1.1218 2.089 -1.9542 -3.4565 1.7303 -4.2692 -5.7625 2.6554 0.1316 0.6096 1.9693 0.3728 -1.3929 -1.4242 2.9354 1.6865 2.8963 2.477 -1.706 -1.7135 -3.73 -3.7036 -4.0446 -3.988 -6.0839 -6.3245 -6.0244 1.9001 2.3701 3.6066 -2.6857 2.244 2.2717 -0.5217 -0.8808 -1.8693 -1.1654 -2.6859 -2.1512 0.4228 0.0992 -0.1843 1.7432 1.0733 0.788 3.502 -0.0449 -0.1292 -1.7721 -2.3711 -1.9389 -1.573 -2.488 -3.755 -0.0393 0.6331 0.8641 0.5173 -0.5668 -0.9667 1.8514 1.4683 0.4196 1.7008 0.0374 3.4123 4.2707 3.7865 -1.808 -0.334 0.3328 1.0085 -0.3924 1.6286 -0.4026 0.4886 -0.7057 0.93 -0.1283 -0.1738 0.2922 0.1338 0.1225 -0.9921 1.64 -1.1471 2.4667 2.0076 0.3328 -1.3811 0.3635 0.6203 0.3493 1.933 -0.8743 0.8535 -1.1646 0.5543 -0.6049 1.117 -0.857 0.3433 0.8751 -1.7788 -0.2675 -1.4497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000191CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.1723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18260266356310271033 10922049 32 18120382205063228154 10980938 120 18342170073075318761 12346645 6 18271800199067931395 12617007 42 17986120608209413839 12633257 1 17822835551004186993 14004458 79 17402626142678969342 14123255 52 18194119839994513113 14344429 50 18262235495883951979 14817 1 16264275787165312754 15806764 133 18120659020554519045 15906896 17 17688309401429398042 16945 1 18116126966299216210 17134986 127 18339645662696605828 20339313 130 18199467654251157243 20559304 39 17917423173493119977 20645477 70 18411415086578716821 20671657 1 18272365382457009713 21524375 3 18193265523569516944 2255824 54 18339923710648344007 23419403 2 17543689378534102890 23558518 356 17976810205991826754 23559900 14 18059009476615419055 2637199 183 18264495163919442028 298252 57 18197780122829633408 3060560 45 18131351877828327998 31174 14 18115016403846947791 394222 165 18263074560478485072 430814 3 18046331192191288626 44154327 71 18335982064494593941 474 4 18334572490582159537 5283268 108 18124313805515534449 56616090 278 18333738991932511321 7364860 26 18342176639737234631 81228 2 17333084226733978705 81539 233 18335420209641411749 9841814 1 18190461558813600163 9999458 23 18186238446209477766 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 7.01 3.73 1.2 15.84 1.78 0.08 4.04 -0.3 -5.11 1.07 -0.8 -0.65 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 610.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 137 248 23 44 138 235 247 76 53 118 172 112 66 121 127 92 16 228 238 234 108 168 220 46 188 14 129 93 113 9 216 207 26 254 70 141 42 190 255 167 82 7 183 177 240 203 72 43 105 18 184 5 215 115 153 236 244 98 8 186 122 229 104 120 212 160 251 164 149 146 209 4 64 245 257 173 253 154 58 252 52 91 142 242 123 126 201 80 246 69 195 106 171 158 191 83 152 165 124 110 35 139 178 226 241 20 15 50 87 60 163 145 179 194 230 132 88 111 189 192 185 81 258 204 63 54 136 221 174 250 25 94 210 99 57 2 49 157 22 176 47 169 218 180 155 243 219 187 13 85 10 3 74 133 109 37 213 205 159 51 100 19 206 231 150 86 48 222 170 17 39 78 249 193 34 116 196 41 33 40 119 199 232 131 181 61 239 182 147 162 128 237 256 197 143 134 200 144 233 97 211 202 77 148 11 73 21 79 224 151 214 175 36 32 223 101 103 68 24 75 12 62 38 56 208 227 55 65 29 31 125 27 45 6 102 59 90 156 135 30 95 225 107 28 166 114 96 161 117 198 140 130 89 67 217 71 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.57 10 0.06 13 0.66 16 0.28 2 -0.43 3 -0.57 5 0.06 8 0.06 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 15 hydrophobe 1 3 acceptor 4 7 11 12 14 hydrophobe 5 4 5 6 8 9 rings 16 2 0 2 0 0 0 0 1 3