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Showing structure for BMDB0095958 (9'-Carboxy-alpha-tocotrienol)
53481535 -OEChem-09042100393D 62 63 0 1 0 0 0 0 0999 V2000 -1.6678 -0.4372 -1.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 0.7794 2.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 3.0350 0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 1.5234 -1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 0.4049 -2.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8997 1.8954 -2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -0.0222 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 2.2092 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 1.1810 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -0.0642 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 0.1254 -3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -1.5101 -1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 1.4523 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -1.0085 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 -0.7247 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 0.5041 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 -1.9164 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 2.7659 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -2.3268 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -1.7337 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -2.4200 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -2.7814 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -2.6348 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -1.6196 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.4312 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 0.7793 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.1974 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 1.7782 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 2.1546 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 2.5289 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 0.5834 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 0.1706 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 2.2262 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 3.2110 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.5100 -4.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 0.6000 -4.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 -0.9460 -4.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -1.7425 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -2.1393 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -1.7617 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 3.0402 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 2.7529 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 3.5505 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -3.1536 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 -2.5092 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -2.3823 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -2.2416 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9397 -1.2576 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -2.4962 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -3.0863 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -3.6578 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -0.0382 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -2.1582 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.2218 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -3.7067 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 -1.9414 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -1.3796 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -0.6141 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 1.7874 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 0.3539 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 1.8103 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 3.7096 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 52 1 0 0 0 0 3 28 1 0 0 0 0 3 62 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481535 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 75 100 60 76 14 124 101 120 107 103 37 95 59 87 20 119 34 126 129 108 19 70 16 43 123 44 113 61 26 102 13 36 12 91 106 9 94 125 138 131 65 40 58 46 33 83 84 133 29 104 51 116 71 111 62 92 52 3 93 41 118 55 66 45 4 47 72 54 2 97 32 99 77 114 121 68 117 5 57 74 39 78 127 109 15 31 136 67 23 90 79 25 89 38 11 73 115 134 122 82 42 64 69 128 88 7 137 27 63 98 17 80 81 49 21 48 22 18 28 50 135 112 53 8 110 86 96 132 85 35 10 105 30 130 6 24 56 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.08 12 0.14 13 -0.14 14 -0.14 15 -0.14 16 0.08 17 -0.29 18 0.14 19 0.14 2 -0.53 20 0.14 21 -0.28 22 0.14 23 0.14 24 0.14 25 -0.29 26 -0.12 27 0.14 28 0.71 3 -0.65 4 -0.57 40 0.15 5 0.28 52 0.45 58 0.15 62 0.5 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 23 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 4 21 22 24 25 hydrophobe 6 1 5 6 8 9 10 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 0330103F00000001 > <PUBCHEM_MMFF94_ENERGY> 74.7713 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.839 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 15410070572223311255 10674148 151 17845950619307157636 11578080 2 18187640250652882693 12156800 1 17542831862754298444 12363563 72 15863793889310778159 12633257 1 18271521975133830019 13224815 77 17822287942574031274 13583140 156 18192423082972200836 13782708 43 16951679187569256298 13828863 39 18059012903503462224 14341114 328 18343586269357416106 14429115 67 17458065975630328785 14840074 17 17386578005983081460 14950920 106 18409726223185127434 150020 26 17130713756308471294 151778 21 16630535003078377974 15274700 34 18336270051395689961 17809404 112 15574985156989422659 1813 80 16877955927265515893 21475661 188 16552849915462088777 21756936 100 17774431811192499410 21864079 5 17059758005896508936 23559900 14 17168977881920545598 3459 110 18335129844050509530 392239 28 18335419075643607802 463206 1 13985246451969861441 469060 322 17827611941152818180 5081480 168 17130434472028585750 613672 6 16008751333432206315 6287921 2 18336268959651232942 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 10.3 3.33 2.9 2.95 0.17 1.6 0.36 -7.11 1.8 -0.78 -1.24 -0.68 -0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1146.751 > <PUBCHEM_SHAPE_VOLUME> 317.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095958 (9'-Carboxy-alpha-tocotrienol)
