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Showing structure for CHEM060061: 4-Fluoro-2-[2-(2,4,6-trichlorophenyl)ethanhydrazonoyl]phenyl 2-fluorobenzoate
9582985 -OEChem-09192602063D 43 45 0 0 0 0 0 0 0999 V2000 -2.8647 -1.7350 2.8451 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 -1.8506 -2.1776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 -1.3478 -1.4790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 -1.4977 -0.2507 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 2.7523 2.3431 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 0.8714 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 2.1069 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -1.3752 0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -1.9169 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -0.9006 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 0.2569 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 -1.5172 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 -1.4985 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 0.8469 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -0.9237 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -2.3108 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 0.2490 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 -1.7825 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 2.4063 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 1.8106 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 -1.6890 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -1.7400 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 2.8598 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 2.5244 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -1.5553 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -1.6064 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 -1.5139 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 3.4314 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 3.0959 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 3.5493 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -2.4294 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 1.7589 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.1912 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -1.9499 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -3.3709 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 0.6962 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -2.1571 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 2.1917 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 -1.4826 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 -1.5734 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 3.7841 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 3.1897 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 3.9942 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 28 30 1 0 0 0 0 28 41 1 0 0 0 0 29 30 2 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9582985 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 166 154 162 19 210 185 20 126 72 192 141 186 16 135 201 99 61 155 68 129 42 152 214 178 87 196 21 180 168 217 49 82 101 175 205 177 41 65 163 140 10 169 86 36 190 181 80 216 104 224 90 206 174 194 113 112 183 121 189 46 25 191 130 88 123 52 212 9 102 69 1 54 153 95 226 33 182 4 57 120 193 208 51 161 89 218 31 125 187 202 73 6 204 92 116 142 14 76 209 23 24 44 29 146 198 156 45 122 165 30 114 67 179 74 207 83 97 48 223 170 157 98 220 213 167 172 28 35 132 100 62 211 108 173 60 118 148 8 58 38 39 103 197 56 79 91 96 195 115 12 47 50 147 145 188 184 26 81 150 5 34 215 107 117 151 7 171 133 219 149 134 53 222 203 63 71 37 110 176 64 159 128 27 77 164 70 124 119 93 131 94 32 85 111 75 13 221 59 227 15 136 43 22 84 106 143 200 40 55 17 127 144 158 105 11 109 160 66 199 138 3 78 225 18 139 137 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.18 10 0.09 11 0.08 12 0.3 13 -0.15 14 -0.15 15 0.19 16 0.06 17 -0.15 18 0.1 19 0.09 2 -0.18 20 0.63 21 0.18 22 0.18 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.18 30 -0.15 31 0.15 32 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.19 6 -0.23 7 -0.57 8 -0.49 9 -0.46 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 7 acceptor 1 8 acceptor 1 9 donor 6 10 11 13 14 15 17 rings 6 18 21 22 25 26 27 rings 6 19 23 24 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0092398900000002 > <PUBCHEM_MMFF94_ENERGY> 105.2275 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10190206 1 17608690354880799876 104564 63 18410295791598378533 1100329 8 17612583428563635178 11578080 2 17774139267499732944 12156800 1 17977066160330556337 12293681 4 18336554896883056666 12422481 6 17909870623637120627 12788726 201 18337099078008378835 13631057 29 18411415094820693436 14931854 50 18187912959885815151 15210252 30 17677606634732536749 15276724 80 18342181089919634532 17138139 8 17837167586652659101 17357779 13 18410292557440642177 21033648 29 17750229386679921371 21133410 90 12902417633213645061 21236236 1 18337112272617072678 21641784 216 18187945979357146524 23419403 2 13000782098553207815 23559900 14 17024585831948035375 24893992 56 18186794808875466487 3027735 51 18338802216940038803 3052486 1 18262784195436364552 35225 105 18199181789839157501 469060 322 17313388894247526532 5171179 24 18130779118233243936 6438718 38 18271243798955480183 70251023 43 18342166812731229423 7164475 11 18410860919770352926 7226269 152 18043525226244186800 > <PUBCHEM_SHAPE_MULTIPOLES> 586.75 10 4.45 2.09 5.27 4.77 0.7 -6.77 -3.62 -3.13 0.95 -1.56 -0.55 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1253.264 > <PUBCHEM_SHAPE_VOLUME> 328.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060061: 4-Fluoro-2-[2-(2,4,6-trichlorophenyl)ethanhydrazonoyl]phenyl 2-fluorobenzoate
