| 10127622 |
| -OEChem-10052115113D |
|
|
| 42 44 0 0 0 0 0 0 0999 V2000 |
| 6.9161 -1.6412 -0.7893 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2716 -2.9109 1.9241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0826 1.7941 0.7195 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7060 -2.3222 -0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1150 -1.8729 -0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0351 -4.6092 0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8305 4.0124 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9882 -0.7070 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3220 4.1785 0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1291 -1.0619 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3568 2.7255 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0112 2.8559 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1883 0.4568 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1649 0.3581 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9712 1.4962 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7839 1.7019 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7908 4.8434 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1813 4.4301 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7808 -0.9395 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3551 -0.9405 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0561 -1.9270 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0274 -0.1653 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4133 -2.1357 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3846 -0.3739 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0774 -1.3592 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0791 -2.2676 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7148 -3.6188 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0170 1.4599 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4896 -1.5205 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9002 5.9180 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2516 5.5183 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4293 4.1087 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8520 3.9655 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5116 0.5885 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7163 -0.3522 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9536 -2.9042 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8858 0.2349 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1549 -2.0302 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5915 -1.4944 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6317 -3.8942 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7699 -3.6203 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0985 -4.5867 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 25 1 0 0 0 0 |
| 2 21 1 0 0 0 0 |
| 3 16 1 0 0 0 0 |
| 4 10 1 0 0 0 0 |
| 4 26 1 0 0 0 0 |
| 5 19 2 0 0 0 0 |
| 6 27 1 0 0 0 0 |
| 6 42 1 0 0 0 0 |
| 7 11 1 0 0 0 0 |
| 7 17 1 0 0 0 0 |
| 7 18 1 0 0 0 0 |
| 8 13 1 0 0 0 0 |
| 8 20 1 0 0 0 0 |
| 8 29 1 0 0 0 0 |
| 9 12 1 0 0 0 0 |
| 9 17 2 0 0 0 0 |
| 10 19 1 0 0 0 0 |
| 10 35 1 0 0 0 0 |
| 11 12 2 0 0 0 0 |
| 11 15 1 0 0 0 0 |
| 12 16 1 0 0 0 0 |
| 13 14 1 0 0 0 0 |
| 13 16 2 0 0 0 0 |
| 14 15 2 0 0 0 0 |
| 14 19 1 0 0 0 0 |
| 15 28 1 0 0 0 0 |
| 17 30 1 0 0 0 0 |
| 18 31 1 0 0 0 0 |
| 18 32 1 0 0 0 0 |
| 18 33 1 0 0 0 0 |
| 20 21 2 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 21 23 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 22 34 1 0 0 0 0 |
| 23 25 2 0 0 0 0 |
| 23 36 1 0 0 0 0 |
| 24 25 1 0 0 0 0 |
| 24 37 1 0 0 0 0 |
| 26 27 1 0 0 0 0 |
| 26 38 1 0 0 0 0 |
| 26 39 1 0 0 0 0 |
| 27 40 1 0 0 0 0 |
| 27 41 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 10127622 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 92 |
| 112 |
| 234 |
| 8 |
| 15 |
| 69 |
| 180 |
| 187 |
| 175 |
| 63 |
| 223 |
| 24 |
| 57 |
| 210 |
| 51 |
| 59 |
| 102 |
| 10 |
| 101 |
| 103 |
| 138 |
| 21 |
| 61 |
| 29 |
| 40 |
| 4 |
| 221 |
| 129 |
| 203 |
| 66 |
| 116 |
| 143 |
| 173 |
| 60 |
| 172 |
| 178 |
| 154 |
| 43 |
| 58 |
| 168 |
| 170 |
| 87 |
| 94 |
| 181 |
| 197 |
| 115 |
| 199 |
| 165 |
| 242 |
| 14 |
| 6 |
| 20 |
| 96 |
| 220 |
| 100 |
| 163 |
| 18 |
| 11 |
| 19 |
| 111 |
| 140 |
| 215 |
| 211 |
| 45 |
| 118 |
| 107 |
| 191 |
| 208 |
| 124 |
| 139 |
| 150 |
| 229 |
| 81 |
| 183 |
| 53 |
| 237 |
| 132 |
| 75 |
| 88 |
| 49 |
| 41 |
| 193 |
| 217 |
| 202 |
| 226 |
| 225 |
| 99 |
| 195 |
| 161 |
| 232 |
| 144 |
| 238 |
| 135 |
| 228 |
| 42 |
| 120 |
| 13 |
| 82 |
| 190 |
| 166 |
| 106 |
| 192 |
| 62 |
| 78 |
| 155 |
| 104 |
| 156 |
| 164 |
| 23 |
| 46 |
| 182 |
| 127 |
| 240 |
| 89 |
| 33 |
| 114 |
| 207 |
| 201 |
| 159 |
| 151 |
| 9 |
| 113 |
| 235 |
| 91 |
| 167 |
| 109 |
| 117 |
| 84 |
| 16 |
| 74 |
| 219 |
| 80 |
| 72 |
| 213 |
| 55 |
| 147 |
| 134 |
| 244 |
| 141 |
| 209 |
| 121 |
| 65 |
| 152 |
| 56 |
| 98 |
| 206 |
| 239 |
| 64 |
| 145 |
| 142 |
| 171 |
| 122 |
| 174 |
| 67 |
| 236 |
| 160 |
| 85 |
| 216 |
| 17 |
| 204 |
| 86 |
| 227 |
| 83 |
| 125 |
| 97 |
| 126 |
| 241 |
| 108 |
| 169 |
| 123 |
| 128 |
| 176 |
| 198 |
| 189 |
| 212 |
| 77 |
| 79 |
| 131 |
| 37 |
| 36 |
| 218 |
| 90 |
| 5 |
| 44 |
| 26 |
| 50 |
| 76 |
| 224 |
| 93 |
| 200 |
| 188 |
| 27 |
| 186 |
| 110 |
| 48 |
| 28 |
| 70 |
| 52 |
| 158 |
| 149 |
| 25 |
| 38 |
| 7 |
| 148 |
| 137 |
| 243 |
| 35 |
| 222 |
| 39 |
| 179 |
| 205 |
| 34 |
| 68 |
| 162 |
| 105 |
| 214 |
| 71 |
| 231 |
| 2 |
| 153 |
| 130 |
| 3 |
| 184 |
| 12 |
| 133 |
| 31 |
| 185 |
| 233 |
| 196 |
| 73 |
| 136 |
| 119 |
| 194 |
| 30 |
| 95 |
| 230 |
| 54 |
| 32 |
| 47 |
| 177 |
| 157 |
| 22 |
| 146 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 35 |
| 1 -0.11 |
| 10 -0.39 |
| 11 -0.15 |
| 12 0.23 |
| 13 0.1 |
| 14 0.09 |
| 15 -0.15 |
| 16 0.19 |
| 17 0.04 |
| 18 0.26 |
| 19 0.54 |
| 2 -0.18 |
| 20 0.1 |
| 21 0.18 |
| 22 -0.15 |
| 23 -0.15 |
| 24 -0.15 |
| 25 0.11 |
| 26 0.28 |
| 27 0.28 |
| 28 0.15 |
| 29 0.4 |
| 3 -0.19 |
| 30 0.15 |
| 34 0.15 |
| 35 0.37 |
| 36 0.15 |
| 37 0.15 |
| 4 -0.32 |
| 42 0.4 |
| 5 -0.57 |
| 6 -0.68 |
| 7 0.05 |
| 8 -0.6 |
| 9 -0.57 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 7 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 11 |
| 1 1 hydrophobe |
| 1 10 donor |
| 1 5 acceptor |
| 1 6 acceptor |
| 1 6 donor |
| 1 8 cation |
| 1 8 donor |
| 3 7 9 17 cation |
| 5 7 9 11 12 17 rings |
| 6 11 12 13 14 15 16 rings |
| 6 20 21 22 23 24 25 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 27 |
|
|
| > <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> |
| 009A890600000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 78.6714 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 55.927 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10411042 1 18339924912970109719 |
| 11056379 131 18267592316645272590 |
| 114674 6 17900533785785433771 |
| 12107183 9 18342471361385266299 |
| 12160290 23 17843386402637930873 |
| 12236239 1 17827083901194822744 |
| 12553582 1 18341036506146093974 |
| 12788726 201 18262515888470986211 |
| 13052359 8 18123185702047901629 |
| 13140716 1 18342735191718420305 |
| 13540713 4 18201422672062436360 |
| 13631057 29 18408323264108222014 |
| 13785724 45 18341339997741913439 |
| 138480 1 15385281631513922461 |
| 13955234 65 17764593514127771939 |
| 14790565 3 17549263632057741488 |
| 15042514 8 18340491041341390981 |
| 16087824 20 18267305327759137941 |
| 16990366 60 18190736642737459218 |
| 16992752 21 18339372928632425158 |
| 17492 89 18339364050988408134 |
| 1813 80 18200890576726548247 |
| 19427546 20 18336270024871486620 |
| 20101258 96 18411426106773903577 |
| 20511986 3 17825663353804977544 |
| 21049683 271 18118692259770084900 |
| 22033318 11 17910712979411634835 |
| 22849339 104 18053118223939866524 |
| 23559900 14 17481981230457358902 |
| 255183 451 18198907096737386807 |
| 283562 15 18334297535360828450 |
| 3091708 16 9279922690399793945 |
| 3421961 26 18196089078420675899 |
| 4409770 3 18264206907885644893 |
| 5309563 4 18339078293401607015 |
| 6058803 2 18043537106134510598 |
| 6700243 42 17843435966739850174 |
| 70251023 43 18410579525849596098 |
| 77188 2 18339926038351794077 |
| 7970288 3 18412545435424092134 |
| 9981440 41 17545322973645697257 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 518.65 |
| 11.66 |
| 6.78 |
| 1 |
| 10.51 |
| 2.6 |
| 0.21 |
| -13.64 |
| -2.78 |
| -13.94 |
| 1.06 |
| 0.99 |
| -0.49 |
| -0.69 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1099.516 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 296.3 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
