| 176167 |
| -OEChem-10052115113D |
|
|
| 68 74 0 0 0 0 0 0 0999 V2000 |
| -2.4911 -3.0071 -2.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8342 0.9137 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5472 -1.6803 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7319 -0.9975 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8524 -1.1847 -3.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4490 3.3072 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2087 1.2387 -1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0020 -1.6480 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5597 -0.2189 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7513 -2.4639 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0802 -0.2316 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2647 -2.3908 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3597 -2.2065 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1031 -1.1820 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1863 -0.9486 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4519 -1.3860 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6294 -2.0337 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4579 -0.9974 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1555 -2.8162 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7519 -2.4909 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7094 0.4618 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1383 0.1596 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2837 -3.2618 3.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9090 -1.8837 -2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5628 -3.1027 2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0783 1.3229 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0551 0.0523 -2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8517 1.6150 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6472 0.8643 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2250 2.3844 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4373 2.8639 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8679 0.9325 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1099 2.1728 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9904 3.4666 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6820 2.5041 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7407 4.5638 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6230 3.0148 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4304 1.5231 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9970 2.7708 2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2109 -2.1187 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0979 0.3221 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3065 0.3384 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5146 -2.0936 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4258 -3.5109 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3305 -0.6500 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3975 0.8167 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7521 -2.9349 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5269 -2.9051 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4411 -0.7238 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4917 -1.4333 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6655 -1.5018 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8306 -2.9498 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7557 -2.3761 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1601 -3.7399 4.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4249 -3.4573 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3427 -1.5409 -4.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0221 0.2004 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4797 2.5558 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2183 -0.0403 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8485 2.5359 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6574 4.4376 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2705 3.1201 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0130 4.6524 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4681 5.3769 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2249 4.5805 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9693 4.0386 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2145 1.0012 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4477 3.2110 3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 24 2 0 0 0 0 |
| 2 27 2 0 0 0 0 |
| 3 8 1 0 0 0 0 |
| 3 13 1 0 0 0 0 |
| 3 14 1 0 0 0 0 |
| 4 11 1 0 0 0 0 |
| 4 12 1 0 0 0 0 |
| 4 15 1 0 0 0 0 |
| 5 24 1 0 0 0 0 |
| 5 27 1 0 0 0 0 |
| 5 56 1 0 0 0 0 |
| 6 30 1 0 0 0 0 |
| 6 31 1 0 0 0 0 |
| 6 36 1 0 0 0 0 |
| 7 21 1 0 0 0 0 |
| 7 35 2 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 8 10 1 0 0 0 0 |
| 8 40 1 0 0 0 0 |
| 9 11 1 0 0 0 0 |
| 9 41 1 0 0 0 0 |
| 9 42 1 0 0 0 0 |
| 10 12 1 0 0 0 0 |
| 10 43 1 0 0 0 0 |
| 10 44 1 0 0 0 0 |
| 11 45 1 0 0 0 0 |
| 11 46 1 0 0 0 0 |
| 12 47 1 0 0 0 0 |
| 12 48 1 0 0 0 0 |
| 13 17 1 0 0 0 0 |
| 13 19 2 0 0 0 0 |
| 14 16 2 0 0 0 0 |
| 14 49 1 0 0 0 0 |
| 15 21 1 0 0 0 0 |
| 15 50 1 0 0 0 0 |
| 15 51 1 0 0 0 0 |
| 16 17 1 0 0 0 0 |
| 16 18 1 0 0 0 0 |
| 17 20 2 0 0 0 0 |
| 18 22 2 0 0 0 0 |
| 18 24 1 0 0 0 0 |
| 19 23 1 0 0 0 0 |
| 19 52 1 0 0 0 0 |
| 20 25 1 0 0 0 0 |
| 20 53 1 0 0 0 0 |
| 21 29 2 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 22 27 1 0 0 0 0 |
| 23 25 2 0 0 0 0 |
| 23 54 1 0 0 0 0 |
| 25 55 1 0 0 0 0 |
| 26 28 1 0 0 0 0 |
| 26 30 2 0 0 0 0 |
| 28 31 1 0 0 0 0 |
| 28 32 2 0 0 0 0 |
| 29 33 1 0 0 0 0 |
| 29 57 1 0 0 0 0 |
| 30 58 1 0 0 0 0 |
| 31 34 2 0 0 0 0 |
| 32 38 1 0 0 0 0 |
| 32 59 1 0 0 0 0 |
| 33 37 2 0 0 0 0 |
| 33 60 1 0 0 0 0 |
| 34 39 1 0 0 0 0 |
| 34 61 1 0 0 0 0 |
| 35 37 1 0 0 0 0 |
| 35 62 1 0 0 0 0 |
| 36 63 1 0 0 0 0 |
| 36 64 1 0 0 0 0 |
| 36 65 1 0 0 0 0 |
| 37 66 1 0 0 0 0 |
| 38 39 2 0 0 0 0 |
| 38 67 1 0 0 0 0 |
| 39 68 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 176167 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 168 |
| 196 |
| 167 |
| 38 |
| 227 |
| 39 |
| 204 |
| 134 |
| 185 |
| 58 |
| 118 |
| 98 |
| 100 |
| 127 |
| 16 |
| 214 |
| 222 |
| 122 |
| 49 |
| 150 |
| 148 |
| 194 |
| 111 |
| 77 |
| 128 |
| 43 |
| 220 |
| 162 |
| 203 |
| 67 |
| 136 |
| 202 |
| 99 |
| 161 |
| 45 |
| 10 |
| 212 |
| 74 |
| 116 |
| 84 |
| 198 |
| 88 |
| 147 |
| 138 |
| 175 |
| 108 |
| 191 |
| 140 |
| 54 |
| 218 |
| 75 |
| 50 |
| 206 |
| 164 |
| 171 |
| 57 |
| 53 |
| 110 |
| 160 |
| 158 |
| 200 |
| 182 |
| 144 |
| 132 |
| 102 |
| 141 |
| 72 |
| 187 |
| 89 |
| 30 |
| 82 |
| 37 |
| 91 |
| 79 |
| 174 |
| 60 |
| 177 |
| 173 |
| 76 |
| 46 |
| 188 |
| 228 |
| 92 |
| 86 |
| 109 |
| 6 |
| 103 |
| 146 |
| 129 |
| 73 |
| 28 |
| 193 |
| 209 |
| 36 |
| 93 |
| 95 |
| 215 |
| 70 |
| 199 |
| 40 |
| 7 |
| 47 |
| 186 |
| 125 |
| 224 |
| 23 |
| 14 |
| 22 |
| 124 |
| 139 |
| 20 |
| 59 |
| 42 |
| 229 |
| 48 |
| 27 |
| 80 |
| 17 |
| 213 |
| 41 |
| 181 |
| 208 |
| 130 |
| 159 |
| 66 |
| 151 |
| 225 |
| 226 |
| 56 |
| 216 |
| 105 |
| 165 |
| 163 |
| 170 |
| 32 |
| 197 |
| 61 |
| 210 |
| 63 |
| 149 |
| 83 |
| 152 |
| 153 |
| 176 |
| 223 |
| 44 |
| 169 |
| 33 |
| 166 |
| 78 |
| 183 |
| 69 |
| 135 |
| 114 |
| 11 |
| 51 |
| 29 |
| 5 |
| 155 |
| 123 |
| 117 |
| 121 |
| 68 |
| 64 |
| 85 |
| 217 |
| 34 |
| 21 |
| 180 |
| 106 |
| 52 |
| 31 |
| 221 |
| 112 |
| 8 |
| 71 |
| 81 |
| 178 |
| 120 |
| 119 |
| 172 |
| 24 |
| 143 |
| 219 |
| 87 |
| 15 |
| 156 |
| 90 |
| 104 |
| 113 |
| 101 |
| 142 |
| 3 |
| 19 |
| 154 |
| 25 |
| 179 |
| 26 |
| 211 |
| 145 |
| 55 |
| 184 |
| 131 |
| 12 |
| 13 |
| 97 |
| 133 |
| 62 |
| 18 |
| 137 |
| 107 |
| 201 |
| 157 |
| 205 |
| 4 |
| 9 |
| 65 |
| 2 |
| 35 |
| 115 |
| 190 |
| 126 |
| 94 |
| 189 |
| 96 |
| 195 |
| 207 |
| 192 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 50 |
| 1 -0.57 |
| 11 0.27 |
| 12 0.27 |
| 13 -0.15 |
| 14 -0.3 |
| 15 0.41 |
| 16 -0.05 |
| 18 0.06 |
| 19 -0.15 |
| 2 -0.57 |
| 20 -0.15 |
| 21 0.17 |
| 22 0.06 |
| 23 -0.15 |
| 24 0.62 |
| 25 -0.15 |
| 26 -0.05 |
| 27 0.62 |
| 29 -0.15 |
| 3 0.05 |
| 30 -0.3 |
| 31 -0.15 |
| 32 -0.15 |
| 33 -0.15 |
| 34 -0.15 |
| 35 0.16 |
| 36 0.26 |
| 37 -0.15 |
| 38 -0.15 |
| 39 -0.15 |
| 4 -0.81 |
| 49 0.15 |
| 5 -0.49 |
| 52 0.15 |
| 53 0.15 |
| 54 0.15 |
| 55 0.15 |
| 56 0.37 |
| 57 0.15 |
| 58 0.15 |
| 59 0.15 |
| 6 0.05 |
| 60 0.15 |
| 61 0.15 |
| 62 0.15 |
| 66 0.15 |
| 67 0.15 |
| 68 0.15 |
| 7 -0.62 |
| 8 0.26 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 6.4 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 14 |
| 1 1 acceptor |
| 1 2 acceptor |
| 1 3 cation |
| 1 4 cation |
| 1 5 donor |
| 1 6 cation |
| 1 7 acceptor |
| 5 3 13 14 16 17 rings |
| 5 5 18 22 24 27 rings |
| 5 6 26 28 30 31 rings |
| 6 13 17 19 20 23 25 rings |
| 6 28 31 32 34 38 39 rings |
| 6 4 8 9 10 11 12 rings |
| 6 7 21 29 33 35 37 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 39 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0002B02700000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 86.1414 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 71.235 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10816530 145 17459195234170026827 |
| 11007060 377 17894625967816742823 |
| 11331351 85 17827948392123674331 |
| 11578080 2 17060072393065074247 |
| 11828422 8 14685040333988302531 |
| 12655364 74 18054807327488849064 |
| 131258 43 16985441023122598837 |
| 14150022 121 18263375844139848547 |
| 15082195 135 18200013119814463076 |
| 15119646 57 18272093781372729377 |
| 15351334 14 17703525349831131582 |
| 15513586 35 18338235960025590121 |
| 15968369 153 18270415987096408484 |
| 16112460 7 18339932519816387248 |
| 16114785 44 18341623628491838603 |
| 18393751 57 18115605750758970449 |
| 21033648 29 17386280995898736151 |
| 21756936 100 18265615386069469067 |
| 21792965 68 18041269999036192820 |
| 22956985 138 16093213896701808786 |
| 27425 322 18121786019482053991 |
| 3552219 110 18336829814235562447 |
| 3610482 184 18131637759631427140 |
| 392239 28 18043553650316640281 |
| 4144715 1 17386288822431923282 |
| 437795 83 18341330115396874372 |
| 469060 322 16805332080893273883 |
| 50677037 204 18409725167219777980 |
| 5252454 2 16554791696447008377 |
| 57527585 103 17970895890206954179 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 765.96 |
| 17.97 |
| 5.18 |
| 3.11 |
| 46.55 |
| 2.23 |
| -0.94 |
| 16.79 |
| 0.16 |
| -2.63 |
| 2.61 |
| -6.71 |
| -1.66 |
| -2.11 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1724.506 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 405.1 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
