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Showing structure for CHEM014023: Perfluoroalkyl (C6-C12) phosphonic acid
13528037 -OEChem-10101915323D 31 30 0 0 0 0 0 0 0999 V2000 -3.9770 1.4879 0.1085 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -2.8151 0.3507 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -1.7569 1.5051 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 -2.4148 -0.9949 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -1.3489 -1.8465 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 0.5804 1.2555 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -1.0827 2.1155 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 1.0152 -0.8468 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -0.0717 -2.1255 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.1381 -1.1874 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -1.5123 -0.2993 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -0.9235 0.0274 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 0.0770 1.3940 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.2807 1.6509 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 1.8547 0.6648 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.2028 -0.7380 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 1.8210 0.0509 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 1.4282 -1.6742 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 1.3421 1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 2.6966 0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7515 1.6885 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 -1.6007 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -1.3411 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -0.5963 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -0.0817 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.3340 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 0.0625 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 0.6685 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 0.9413 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 2.0170 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 3.6150 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 2 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 29 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13528037 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 141 238 49 216 35 237 210 183 174 67 181 184 73 239 21 100 164 95 108 56 18 127 219 11 48 153 236 158 92 134 88 68 59 214 156 144 104 87 178 40 34 133 115 71 101 85 107 215 228 53 84 31 90 19 113 54 122 52 168 111 192 50 166 136 159 6 226 179 189 97 7 139 117 232 89 57 128 209 61 227 200 80 163 165 13 150 162 65 172 143 114 235 173 202 195 109 213 105 47 147 20 233 110 142 42 39 98 83 62 137 223 167 102 231 69 135 86 41 194 138 211 91 204 75 148 140 155 51 60 23 224 157 125 78 9 25 58 38 197 175 149 37 221 118 33 36 180 160 222 126 198 29 119 121 12 45 81 30 151 201 129 93 106 212 205 207 152 170 112 103 26 132 22 145 169 131 63 177 203 161 124 225 191 46 24 77 146 188 229 218 74 154 32 4 234 44 43 64 171 176 182 70 17 193 190 94 187 123 15 96 130 120 217 10 208 28 72 66 116 16 185 76 186 27 206 196 99 55 8 220 79 3 230 199 14 82 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 1.24 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.77 2 -0.34 20 -0.77 21 -0.7 22 0.68 23 0.68 24 0.68 25 0.68 26 0.68 27 0.68 28 0.68 29 1.02 3 -0.34 30 0.5 31 0.5 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 19 acceptor 1 20 acceptor 1 21 acceptor 4 1 19 20 21 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00CE6BE500000001 > <PUBCHEM_MMFF94_ENERGY> -6.6375 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.334 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18341886377542740617 10863032 1 18202563964720376959 10948715 1 18411422803870323031 11552529 35 16951419903617087818 11640471 11 18333447633961914697 12173636 292 18340764943948114510 12363563 72 10735877295981320904 12403814 3 15719665550145366727 12491281 212 18411132575945344506 12633257 1 15140969460490431309 12788726 201 18120639482353280299 12808571 1 18341891870668534819 12892183 10 16298387929179440081 13224815 77 17748819713608569341 13544653 18 7853564708570173781 14251751 93 18343020021037793005 14251757 17 16701474346251331332 14341114 328 15213309624700553500 14713325 29 18129105682931314855 14787075 74 17896887749529887707 15209294 21 18040434386719426069 15309172 13 15864619687352966770 15534591 1 18335702770954665403 16945 1 18271229603861843550 1813 80 9078831934895658139 18186145 218 17060617810724687218 18785283 64 17968942976951665194 193927 3 8718542848109713521 19862831 5 16558756745355522822 19868273 293 18060415837084557722 200 152 12535353406657191676 20626108 58 9511167521998631733 20671657 53 11455882581410085907 20775530 9 9004475223775356625 21069387 34 11815891275646114325 21756936 100 18335420209736318288 21864079 5 18263076768392452296 22854114 59 17167861963068960881 23227448 37 18264212593778766428 23402539 116 18342735226357564396 23419403 2 17480635599353934623 23526113 38 14260768646915579867 23559900 14 17846781815373221794 25 1 18410572881798809586 2637199 183 18342743978968001289 2838139 119 18343017753169083709 347723 3 15051740746332922707 4028521 119 18202846560467261105 463206 1 11239991257046262341 474 4 18333732394678277741 5161694 15 16988845007663162816 633830 44 18338514144867032103 6442390 28 18114474417339365483 76465 3 10591768649430937268 7808743 9 18341894108146315473 > <PUBCHEM_SHAPE_MULTIPOLES> 459.39 8.75 2.27 1.6 1.57 0.29 0.02 -6.23 0.48 -0.71 -0.04 -0.17 0.16 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 978.156 > <PUBCHEM_SHAPE_VOLUME> 256.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014023: Perfluoroalkyl (C6-C12) phosphonic acid
