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Showing structure for CHEM040944: 13'-Carboxy-alpha-tocopherol
53481461 -OEChem-09042100373D 81 82 0 1 0 0 0 0 0999 V2000 -3.2511 1.3576 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 2.8891 -1.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 -1.0776 1.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -0.2816 2.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 1.4006 1.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1359 0.0958 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 2.6522 1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -1.1439 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -3.7226 0.8689 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9466 -2.4482 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 2.7302 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 -3.7585 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 1.4595 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 2.4339 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -3.5118 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 1.7692 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -3.5431 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -3.2110 -1.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5386 -3.9599 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -1.7332 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 2.7981 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 1.5058 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -1.4204 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 1.8830 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 2.5257 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -3.6599 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 0.0478 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 3.4917 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5519 0.8234 -2.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 0.4199 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0764 1.6034 -3.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 1.9222 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 -0.3374 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 0.1358 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.0337 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 3.5471 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 2.6792 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -1.2083 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 -1.0474 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 -4.5650 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -2.3664 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -2.5639 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 2.0260 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 3.7410 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -3.0164 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -4.7378 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 1.4360 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5918 0.6393 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 2.3795 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -2.5345 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -4.2666 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -2.8401 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -4.5448 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 -3.8203 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -3.9277 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -3.2158 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 -4.9463 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -1.1020 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 -1.4297 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -2.0702 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -1.6513 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -4.7047 -2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -3.5934 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -3.0478 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 0.2812 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 0.6802 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.9937 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 3.4885 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 4.5353 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -0.1809 -3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 0.7030 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 1.4058 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 0.1663 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 2.5269 -4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 1.1803 -3.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 0.8665 -4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 2.8909 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 2.4909 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 2.1854 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 2.2466 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 -1.5618 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 2 77 1 0 0 0 0 3 33 1 0 0 0 0 3 81 1 0 0 0 0 4 33 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481461 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 125 61 72 27 34 128 95 120 32 82 60 79 109 76 101 111 131 43 42 63 104 52 135 80 58 38 70 122 25 126 30 57 107 59 55 28 36 110 1 73 74 93 6 78 102 10 113 13 24 127 77 54 117 116 100 85 106 71 29 9 87 49 17 31 81 86 118 123 91 114 7 115 4 22 105 121 97 99 92 133 12 45 8 89 56 75 19 136 88 39 2 112 98 53 50 46 83 108 14 66 40 20 51 129 11 130 103 21 41 48 94 68 134 15 67 33 47 44 35 84 90 64 37 18 62 16 65 23 132 124 5 96 119 26 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 11 0.14 14 -0.14 16 0.08 2 -0.53 21 -0.14 22 -0.14 24 -0.14 25 0.08 28 0.14 29 0.14 3 -0.65 30 0.06 31 0.14 33 0.66 4 -0.57 5 0.28 77 0.45 81 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 19 hydrophobe 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 3 3 4 33 anion 6 1 5 7 11 14 16 rings 6 14 16 21 22 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 03300FF500000003 > <PUBCHEM_MMFF94_ENERGY> 76.6993 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.831 > <PUBCHEM_SHAPE_FINGERPRINT> 11170278 61 18130221533538026177 11513181 2 18058191499498161511 12156800 1 18124908825641472342 12422481 6 18409171030274880194 13561361 72 18411421696396729194 14068700 675 17842818178507212983 14904385 31 18272366478201210776 15274700 34 18114763585578254633 161222 619 18268987596684142452 19930381 70 17762073038397894979 20764821 26 18340222876125445698 20775530 9 17971771101066868747 21795232 40 18337096964847637125 24941158 1 16270270079620296246 469060 322 18057014992176136124 474144 1 17756442799549285526 4742675 86 18200292356639088926 57527293 21 18041001730841258968 > <PUBCHEM_SHAPE_MULTIPOLES> 655.65 10.29 6.25 2.9 12.55 4.99 1.74 2.47 -8.68 -3.52 0.9 0.53 -1.21 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1322.872 > <PUBCHEM_SHAPE_VOLUME> 386.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040944: 13'-Carboxy-alpha-tocopherol
