54693344 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 16 16 8 8 8 7 7 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 15 15 15 16 16 17 17 20 20 21 21 21 22 22 23 9 14 14 15 13 36 18 19 10 19 24 11 18 25 10 14 10 13 12 16 20 21 17 18 26 27 22 29 19 28 23 30 31 32 33 23 34 35 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2.4411 0.3918 4.3667 -2.166 2.8521 1.9281 -2.0562 1.0644 2.7056 1.8882 -2.6448 -2.7775 3.6039 1.2707 -1.1941 -3.095 3.6499 -1.8562 2.7807 -3.3604 -2.3045 -3.6779 -3.8105 1.3164 -1.7431 -1.8496 -1.0243 4.3146 -3.0291 -3.4717 -2.8374 -1.2275 -2.481 -4.0285 -4.2643 4.926 2.0086 3.6712 -0.1431 2.6042 -3.2537 -1.1388 0.8989 1.1253 0.3999 0.117 -0.2046 -1.4364 -0.5395 2.179 3.0886 -0.0478 -1.7602 2.1793 -2.1245 -2.5118 -1.6332 -1.1232 -2.3552 -1.3195 0.7226 3.9478 2.5985 -2.5316 0.8684 -3.4786 -0.9636 -1.4496 -2.6569 -1.0029 -3.1924 -0.8944 0.9743 -0.5347 2.0996 0.9072 -1.1845 -1.1833 -0.7048 -1.0385 0.4732 -0.6015 -0.0415 -0.682 1.0301 -0.2768 -1.216 1.2693 0.4732 -0.2031 -0.7023 -0.0116 -2.0858 1.9398 1.2994 -1.9724 -1.655 -1.3887 -2.1788 0.8474 1.8375 -0.4952 -2.769 -2.1586 -2.434 2.9609 1.8216 2.3634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03428DE000000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 10375034171272428543 1100329 8 14017317582633674588 11370993 144 17630890395976382802 12156800 1 14722495145969730521 12363563 72 17968373545570106705 12553582 1 18338242664263252031 12633257 1 17275108378934710425 12712778 12 17470155969673354770 13692114 37 18126858089040762049 13965767 371 17632311067915459423 14251757 5 17834135060278398222 14848160 33 17971189468148355363 15422964 175 18335709398463535221 21421861 104 18193014809592101545 23184049 29 18334857203594900748 238918 7 17763198946995678545 392239 28 17414701370338977952 5265222 85 17112433117250268636 5283178 26 17625279519225056143 6287921 2 18129114487514096727 70634741 139 17119492046394946038 7097593 13 18269292299234490193 9709674 26 18339633426292516524 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.48 7.84 4.28 1.71 0.5 2.13 -0.18 -6.13 -3.48 -0.5 1.17 0.43 -0.6 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 10 28 187 239 33 31 130 192 212 240 165 81 67 122 13 7 152 70 110 244 106 128 108 234 32 218 93 1 105 185 133 219 68 144 225 148 9 207 102 52 171 202 78 246 86 201 21 65 126 60 154 215 88 222 22 42 161 136 164 71 245 111 227 51 83 34 55 103 221 138 14 121 101 115 25 224 173 27 160 183 177 229 147 118 59 124 194 135 235 134 129 19 189 199 168 179 91 26 248 57 104 236 80 247 243 140 18 249 232 12 16 217 84 89 87 36 162 156 100 94 116 223 53 178 172 72 45 73 216 191 200 159 125 40 196 181 76 149 242 43 90 155 2 180 46 64 176 204 58 77 141 107 210 69 170 92 120 114 132 127 85 190 30 11 96 195 79 166 182 233 47 117 203 113 17 209 6 137 15 74 123 75 62 39 112 241 24 226 151 95 131 63 230 119 228 38 139 37 99 49 157 198 167 66 56 158 8 50 35 20 197 5 41 150 61 193 175 48 206 208 237 4 238 97 143 163 82 29 146 211 142 169 184 153 23 220 174 186 54 44 205 188 109 231 145 213 98 214 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.29 11 0.12 12 -0.14 13 0.12 14 0.43 15 0.29 16 -0.15 17 -0.14 18 0.57 19 0.62 2 -0.29 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.37 25 0.37 28 0.15 29 0.15 3 -0.53 30 0.15 34 0.15 35 0.15 36 0.45 4 -0.57 5 -0.57 6 -0.49 7 -0.55 8 -0.57 9 -0.01 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 9 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 9 10 14 rings 6 11 12 16 20 22 23 rings 6 6 9 10 13 17 19 rings 23 0 0 0 0 0 0 0 1 27