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Showing structure for BMDB0095956 (7'-Carboxy-gamma-tocotrienol)
53481532 -OEChem-09042100393D 52 53 0 1 0 0 0 0 0999 V2000 1.8768 -1.2996 -0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 3.0935 1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1938 1.8332 -0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9063 0.4722 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -2.4263 -0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4520 -2.7435 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -2.1595 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -1.5421 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -0.3009 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -3.6194 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -0.2497 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -1.8051 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 0.9152 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.8391 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 2.0399 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 -1.5198 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 2.0033 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 0.9605 -2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -0.3373 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 3.2904 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -0.1255 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 0.9076 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 0.7781 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 0.9957 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -3.0061 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -3.6075 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -3.0344 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -1.3243 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -1.4046 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -1.7230 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -3.3785 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -4.4944 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -3.9083 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.9591 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -2.6388 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 0.8093 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -2.3932 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 1.8792 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 0.1426 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 0.9071 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 3.7863 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 4.0100 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 3.0722 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -1.0950 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 0.2950 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 0.7101 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.5149 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 1.5097 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 2.8804 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 1.7643 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 0.3338 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1011 1.9651 -0.2269 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 49 1 0 0 0 0 3 24 1 0 0 0 0 3 52 1 0 0 0 0 4 24 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 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 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 14 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 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 36 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 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481532 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 160 223 154 137 167 201 97 37 55 150 219 225 80 228 185 175 194 56 91 192 118 23 214 169 27 123 113 60 234 115 180 195 69 220 242 207 18 190 128 193 130 17 144 129 87 122 132 176 70 38 162 40 173 197 163 109 191 120 35 184 168 44 205 68 7 243 31 161 51 171 138 232 88 127 153 79 148 179 246 172 224 239 46 65 15 202 100 166 103 72 231 117 59 104 230 58 106 209 215 241 52 200 73 135 226 131 186 41 142 33 125 146 229 107 233 189 244 26 210 4 155 208 187 165 10 147 47 121 174 183 206 50 133 105 39 48 199 24 237 34 9 156 74 177 6 198 8 22 157 32 212 114 151 235 221 12 16 126 213 116 149 218 5 112 222 196 136 67 49 211 98 45 108 20 85 188 25 75 90 81 182 203 110 124 101 53 111 217 159 19 2 236 164 66 84 216 93 143 43 86 13 63 102 141 42 36 238 77 99 14 3 82 204 30 92 94 181 76 95 245 119 28 152 71 11 78 140 61 170 54 96 89 57 21 134 145 240 62 178 227 83 29 139 64 158 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 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 0.06 24 0.66 3 -0.65 36 0.15 37 0.15 4 -0.57 49 0.45 5 0.28 52 0.5 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 6 1 5 6 8 9 11 rings 6 9 11 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 0330103C00000001 > <PUBCHEM_MMFF94_ENERGY> 60.1741 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.682 > <PUBCHEM_SHAPE_FINGERPRINT> 10483366 6 18266201478039476238 10498660 4 18059582446099378753 10937287 8 18269837686586772134 11640471 11 18046051933755559634 11720765 8 17631189523796181668 12166972 35 18057320583209519875 12616971 3 18269826546243544199 12633257 1 16154260753754649370 13561361 72 17606112884650490045 13878862 14 18190161435384192285 13955234 65 18340774728306069163 13965767 371 18188475978226195390 14170010 4 18200873964088829202 14251764 75 18266464393724723249 15183329 4 10447931655762891499 15342168 16 18412261753249876831 17810953 82 18409445877884859841 17980427 23 18127943409305365666 1979834 28 18333736818853542229 20567600 9 18341626892344638661 20715895 44 18191292789968318813 20775438 99 9798821737120990125 21304303 282 17414691453365077334 21796203 349 16518457458608787056 2303208 19 12103553205256963565 23559900 14 18263937548795820527 3472631 163 17988075703218892013 34797466 226 14332829514498965059 44062 13 9870931047118072419 474 4 18335137617735957203 5104073 3 18334020471885016187 513532 50 17703792492190394812 58260988 393 17699555150550344063 58260988 521 11603092964371655492 5951187 136 17775289395185833448 7808743 9 17978515552805468548 960060 61 11959728283280672307 9849439 229 18266738167650570041 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 12.82 3.83 1.66 33.81 0.71 -0.22 -11.07 2.99 -4.62 -0.63 -1.94 -0.29 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 976.735 > <PUBCHEM_SHAPE_VOLUME> 269.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095956 (7'-Carboxy-gamma-tocotrienol)
