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Showing structure for BMDB0095944 (11'-Carboxy-gamma-tocotrienol)
53481454 -OEChem-09042100353D 65 66 0 1 0 0 0 0 0999 V2000 2.1321 1.5029 1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -1.5561 -2.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -3.2330 1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -4.6478 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 2.4920 1.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4757 3.2491 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 1.8115 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 2.2962 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 1.1178 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 3.4857 2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 0.7903 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 2.8238 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -0.3100 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 0.3098 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -1.1006 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 2.1462 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 -0.7931 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -0.6472 2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 2.1210 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -2.2821 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 1.3965 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 2.7842 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 0.2243 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -0.8321 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 -1.8846 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 -2.9372 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -2.0958 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -2.6105 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -3.6213 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 3.7495 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 4.0487 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 1.2820 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 1.0248 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 1.9431 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 2.8319 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 3.0069 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 3.8353 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 4.3700 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 3.5499 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 3.3899 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 0.5511 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 1.6332 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -1.7192 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -0.1497 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -0.3559 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -3.0934 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 -2.6752 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 -2.0169 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 1.0364 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6826 2.1228 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 2.0347 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 3.5044 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 3.3376 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -0.2037 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 0.5882 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.1902 -3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -0.7179 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -3.0468 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 -3.9159 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 -2.9830 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8654 -1.2596 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 -2.2635 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -1.6328 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -2.5646 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -3.8741 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 56 1 0 0 0 0 3 29 1 0 0 0 0 3 65 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481454 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 143 130 179 11 186 16 178 33 110 77 137 82 126 118 144 121 5 52 146 152 161 196 100 63 49 164 192 132 30 142 106 17 71 107 109 103 128 95 66 21 2 183 88 46 87 151 160 195 169 90 191 167 188 19 81 153 51 76 177 124 36 24 102 22 12 7 112 43 61 73 123 189 97 15 175 14 133 105 162 74 154 50 197 91 39 194 80 134 32 145 44 182 163 62 20 135 26 116 72 78 31 93 122 172 40 70 190 113 84 173 55 104 29 139 120 27 4 37 53 125 8 75 96 147 3 86 184 18 65 171 140 48 99 156 59 28 85 117 138 64 25 35 60 89 158 38 68 168 42 193 127 155 150 157 6 176 94 108 47 149 119 9 180 57 98 101 111 69 185 79 45 114 54 58 174 67 13 131 129 41 56 23 166 187 92 136 159 115 83 141 34 10 170 148 165 181 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 11 0.08 12 0.14 13 -0.14 14 -0.15 15 -0.14 16 -0.29 17 0.08 18 0.14 19 -0.28 2 -0.53 20 0.14 21 0.14 22 0.14 23 0.14 24 -0.29 25 -0.28 26 0.14 27 0.14 28 0.06 29 0.66 3 -0.65 4 -0.57 41 0.15 42 0.15 5 0.28 56 0.45 57 0.15 65 0.5 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 29 anion 4 19 21 23 24 hydrophobe 6 1 5 6 8 9 11 rings 6 9 11 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 03300FEE00000001 > <PUBCHEM_MMFF94_ENERGY> 65.1796 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.85 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17977347794664220776 10794284 68 10591224366296857356 108634 29 18341893030314797610 10928967 22 18337114561618721299 11828532 37 18264485273396191199 12712778 12 18337373990238047282 13122387 1 17832701649418945691 14251757 17 18342452694692129843 14251757 5 18264224632540461766 14289585 56 17023751070192601518 14725015 67 18339069484718874235 14950920 106 12463288038359843500 15001296 14 18260258672998413393 15297060 5 17842550752226213403 17627616 140 17975413521250374179 20764821 26 18267604441126692571 20775530 9 18340493373529998589 24941158 1 16772946051162910616 3052486 1 18335980879072785090 3298306 158 18265042532369544157 338550 245 18261393312842151035 354706 35 17834379499699186279 437795 70 18200607882016393278 44062 13 18408603630930629501 463206 1 18123470475342867281 474144 1 17896874348847179483 508706 21 18409726223707003037 6433294 58 18194963182608360017 > <PUBCHEM_SHAPE_MULTIPOLES> 573.33 10.66 5.52 2 4.72 2.49 -0.3 4.18 -3.45 2.28 1.69 -1.94 -0.51 1.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1175.832 > <PUBCHEM_SHAPE_VOLUME> 331.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095944 (11'-Carboxy-gamma-tocotrienol)
