70181018 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 9 8 8 8 8 8 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 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 28 28 28 29 29 29 27 7 9 11 20 17 51 26 28 26 8 12 30 11 31 32 10 16 13 15 33 34 35 36 37 19 38 39 15 17 18 40 17 41 22 23 42 43 44 21 45 46 26 47 48 24 49 25 50 27 52 27 53 29 54 55 56 57 58 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 2 8 12 30 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 7.1825 -2.3059 -4.0006 1.3452 -2.0905 -1.7874 -2.8193 -4.2858 -0.9716 -0.1129 -4.471 -2.6508 -0.6294 1.743 1.2444 -0.4731 0.8843 3.156 -0.7785 -4.5398 -4.0197 4.0498 3.6224 5.41 4.9826 -2.5091 5.8764 -0.6747 -0.3766 -2.273 -4.8548 -4.7 -5.5367 -3.9123 -1.5943 -3.0564 -3.1587 0.0566 -1.5922 1.9109 -1.1418 -1.4753 -1.1635 0.1808 -4.2579 -5.6336 -4.4266 -4.3444 3.7028 2.9388 0.604 6.1063 5.3462 -0.3004 -0.1891 -0.7597 -0.8712 0.6997 -0.4585 1.4557 -0.0618 0.297 -3.1231 -2.1875 2.5581 2.3117 1.1856 1.2224 1.0751 3.8257 1.5557 0.6349 0.9469 0.8737 0.5984 0.3504 0.3192 -1.2666 -2.4664 1.3851 -0.9576 1.1119 -1.2309 -2.5574 -0.196 -3.2831 -3.9185 2.7014 2.1656 3.1848 0.9704 1.1692 4.0181 4.697 3.7333 2.2638 2.0753 0.9774 0.8233 -0.3993 0.602 -0.1887 -1.3549 -1.2435 -3.3985 -2.3626 2.4103 -1.7758 0.3214 1.9171 -2.249 -3.9246 -2.3029 -3.2949 -4.8917 -4.0554 -0.5872 0.4675 -0.7943 -2.3558 0.6166 -1.4703 -0.2753 -0.6334 0.3228 1.4214 -1.5059 0.5512 2.7821 -0.0096 1.2551 -0.9419 -1.1082 -0.1606 3.6638 -1.3211 -0.541 -0.4366 -0.0288 -0.5804 -0.1728 -0.5545 -0.4485 0.7522 2.0936 -1.2162 0.2938 -1.1501 -1.742 -2.4435 0.7652 0.0274 1.5175 3.2644 2.7338 2.1151 -1.7976 3.2185 4.6486 3.809 -2.3772 -1.2518 -0.9449 0.5015 -0.5425 0.1862 -2.9849 -0.7953 -0.0703 -0.0533 0.6918 2.9082 2.1779 2.2304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042EE09A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 14707208803196290801 12166972 35 14476380708485332941 12788726 201 18410287047024170442 12969540 114 15430032149759231920 13941206 138 18113893845224929155 14114206 34 18193811895408079959 14251740 79 18412263943271805979 14251757 5 18262234550885573791 14931854 50 18338783555834633159 15463212 79 18262232231566330369 17138139 8 18200007604480836671 20642791 178 17619613693569954521 23419403 2 17345178094709969657 23559900 14 18271231824497436496 3027735 51 18411986853488944378 5283173 99 18412541020365522748 70634741 139 18339647858084166548 7226269 152 18201720630796087333 9862886 166 18272365382420184012 9925002 15 12398597258548762321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.19 11.18 4.04 2.24 15.67 2.72 -2.22 -0.38 6.13 -5.29 -1.33 -1.12 0 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1161.839 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 240 209 199 51 167 262 233 198 160 56 190 172 141 71 210 100 215 212 154 13 78 223 231 140 131 175 213 259 204 112 48 130 244 54 226 148 207 162 151 136 25 191 74 225 37 252 63 107 228 206 202 114 69 84 57 86 169 105 156 68 19 221 93 187 24 36 159 12 255 134 108 118 235 153 49 243 41 66 97 216 158 39 139 177 117 110 81 248 144 125 18 83 80 258 188 52 129 14 44 135 237 95 205 150 224 251 113 232 254 53 227 201 178 58 64 229 168 123 261 257 75 65 157 200 218 82 103 45 253 16 121 9 101 260 91 104 61 247 55 195 90 183 1 173 256 98 214 17 126 164 29 236 88 142 239 111 146 197 122 217 10 40 246 186 147 145 115 208 79 143 21 92 245 182 138 22 72 133 137 176 238 161 26 106 128 196 174 5 211 220 102 152 171 124 170 189 60 116 20 163 181 194 2 6 234 192 222 264 249 23 165 193 15 8 119 7 30 155 99 42 43 34 70 33 73 250 89 132 127 149 241 46 87 38 166 76 242 27 180 184 230 62 32 219 77 47 94 59 67 31 203 109 28 50 35 185 96 85 179 120 11 263 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 -0.14 11 0.28 13 0.14 15 -0.15 16 -0.15 17 0.08 2 -0.36 20 0.28 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 0.19 28 0.28 3 -0.56 4 -0.53 40 0.15 41 0.15 49 0.15 5 -0.43 50 0.15 51 0.45 52 0.15 53 0.15 6 -0.57 7 0.28 9 0.08 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 7 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 6 18 22 23 24 25 27 rings 6 9 10 14 15 16 17 rings 29 1 0 1 0 0 0 0 1 3