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Showing structure for CHEM043683: 10-Phenyldecanoic acid
140324 -OEChem-10101915133D 42 42 0 0 0 0 0 0 0999 V2000 8.9294 0.2378 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -1.6591 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 0.7714 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 0.0574 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.1185 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 0.9821 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.6412 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 0.2086 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -0.2415 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 1.1008 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 0.4600 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 0.3570 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6165 0.2095 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 -0.1836 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 -0.4543 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8270 -0.4784 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7693 -0.8715 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4033 -1.0189 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 1.5629 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 1.2752 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -0.4125 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -0.7533 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -0.9258 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -0.5940 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 1.7856 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 1.4535 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 1.1038 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 1.4586 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -0.5896 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -0.2866 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -0.6712 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -1.0925 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 1.8994 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 1.6139 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 0.8867 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 1.2726 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 0.6244 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -0.0771 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3205 -0.5938 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2180 -1.2930 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3456 -1.5548 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7130 -0.3459 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 42 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 140324 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 709 79 13 89 174 813 35 792 175 214 99 2 779 68 195 65 4 427 44 274 38 11 295 233 142 201 72 16 553 171 7 158 713 88 572 581 3 785 131 109 206 429 37 232 783 54 23 17 213 284 5 778 670 20 130 162 8 625 199 338 6 269 12 362 397 152 565 782 310 241 347 767 31 573 793 9 59 55 787 313 193 319 766 806 728 557 730 646 95 389 271 80 503 36 219 380 468 406 14 28 155 495 56 707 324 61 279 694 650 57 733 780 606 22 657 106 104 420 598 64 45 715 29 204 293 63 168 473 680 163 181 678 616 513 537 708 282 74 737 224 67 242 689 124 714 636 96 658 661 442 426 329 612 622 396 481 765 607 303 118 508 619 703 615 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.14 11 0.06 12 -0.14 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 2 -0.57 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 15 anion 6 12 13 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0002242400000001 > <PUBCHEM_MMFF94_ENERGY> 20.1073 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 18187644644726400418 10299344 5 17489869345200463382 11315181 36 17530686511617643693 11638347 137 16630248027187694310 12091667 2 18272369763751211785 13073987 5 15266794212661392612 13668630 136 17967814946297333994 13885169 127 17458341918510041813 13964095 4 15502373430982351081 14123256 10 18333449841601394187 14251764 18 17775566438198691518 14251764 46 18410293613997172800 14428016 248 15051733127725455216 14617042 71 12031204249397246730 14729087 3 10952053342618474459 14849402 71 16343130463043500792 15461852 350 13840273606485580441 15690457 1 18342172284482407351 15716309 27 17989207057892293621 15849732 13 17530684325057199838 17093844 174 13183020718635930157 18006028 8 18334294266858989676 20735858 18 17131834265820074908 21095123 145 13398622896505643173 21150785 3 16081087078099803424 21315759 40 18060422425796589344 21315763 28 18412262827002516432 22224240 67 17704351078805423686 23035841 295 17561082514134147109 23521765 1 18341894095630282228 23559900 14 17313384604282488309 246663 6 18343304768974742428 33532 11 18411699851506183590 33684 2 16732982024618490913 5758199 1 14979958064624805788 57583515 80 14345794950791373725 59682541 35 17703787046546552626 5969126 39 18335697222269045221 636775 72 11887690451010558827 636775 8 14924235971677556731 67123 10 18408604777913490764 8209 1 16515684446736788396 9953998 17 15410897371240669167 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 29.84 1.06 0.94 37.64 0.13 0.02 9.49 0.56 0.12 -0.03 -1.96 0.09 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 700.319 > <PUBCHEM_SHAPE_VOLUME> 215.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043683: 10-Phenyldecanoic acid
