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Showing structure for BMDB0095955 (7'-Carboxy-gamma-chromanol)
134159053 -OEChem-12242201073D 54 55 0 1 0 0 0 0 0999 V2000 0.7109 1.1441 1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -1.9002 -1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -3.4602 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -3.2261 0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 2.4687 0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5901 2.3656 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 3.2278 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.5723 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 2.4712 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 1.4465 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 3.2028 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 0.7358 -0.8995 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5868 1.0205 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 0.4490 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 -0.5966 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.9043 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 0.2116 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 1.6955 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -1.6975 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -1.1409 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -1.5967 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -1.5080 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -3.1474 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 -2.8334 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 3.3670 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 1.8516 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 3.3399 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 4.2377 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 2.0795 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 0.5852 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 2.9119 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 2.5630 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 0.8921 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 2.4406 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 4.1624 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 3.4036 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 2.6009 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 0.5122 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -1.0605 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -0.3985 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 0.6475 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 1.9387 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 2.6304 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 1.2434 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -1.1685 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -1.8982 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -1.5945 2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 -0.9212 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -2.4988 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -3.7118 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -3.5932 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -3.2931 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 -1.3434 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 -4.2575 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 2 53 1 0 0 0 0 3 24 1 0 0 0 0 3 54 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 11 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 13 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 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134159053 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 90 86 72 131 32 118 61 140 21 51 94 78 77 67 125 57 11 53 101 87 30 71 74 135 100 55 25 46 109 60 43 132 73 117 7 142 33 10 126 122 79 123 5 17 14 128 34 120 15 65 95 96 143 91 12 9 138 129 99 40 141 54 88 139 116 13 121 27 108 42 76 18 70 16 28 49 136 112 38 124 114 107 63 105 19 26 111 39 2 82 97 106 85 47 69 64 8 83 92 89 134 37 133 24 56 48 3 115 104 35 119 23 6 110 75 50 20 68 36 59 98 103 84 58 22 93 31 127 44 80 66 45 4 130 81 62 102 52 113 144 137 29 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 13 -0.14 14 0.08 16 -0.14 17 -0.15 19 -0.14 2 -0.53 20 0.08 21 0.06 22 0.14 23 0.14 24 0.66 3 -0.65 4 -0.57 41 0.15 5 0.28 53 0.45 54 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 3 12 15 21 hydrophobe 3 3 4 24 anion 3 6 8 10 hydrophobe 6 1 5 7 9 13 14 rings 6 13 14 16 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 11 > <PUBCHEM_CONFORMER_ID> 07FF1ACD00000001 > <PUBCHEM_MMFF94_ENERGY> 61.0151 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.843 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18265049309527120479 107951 10 17168994366405661537 11640471 11 8141497138493470972 12506688 2 18341890822454083865 12553582 1 18267856195003580933 12633257 1 18343308037698088351 12788726 201 17985547749618688897 13122387 1 18265608969377857023 13533116 47 18128527353622627077 14178342 30 18048857874545177521 14251757 5 18337395928730658399 14931854 50 18335416820754135823 16752209 62 18052240809635432797 17093844 170 18126275359734060066 17909252 39 18271821154646099718 17921350 177 18130231565689885582 19319366 153 17677050123093471019 20465049 17 18335425625901218107 20600515 1 18196625467927152272 20775438 99 17550056719523002783 21634736 98 18409168792454214628 221357 26 18337957921191488399 221490 88 18338239383129757780 23379529 103 18271819998989051038 23536364 44 18195275362633097134 23557571 272 18129085746230586600 23559900 14 18411694392196503556 238918 7 17621026994959639912 2838139 119 16226338135324557172 3737641 26 18120951747997274779 4280585 95 18336538323141603882 463206 1 18335425625505364784 5309563 4 17471856282848583055 6287921 2 17828770873758895829 6433294 58 18338515364758913887 66674814 147 15229861329163294237 9709674 26 18267856354291722597 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 8.44 4.76 1.34 4.93 1.27 0.29 3.57 -2.96 0.62 1.03 -0.4 -0.24 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 971.132 > <PUBCHEM_SHAPE_VOLUME> 270.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095955 (7'-Carboxy-gamma-chromanol)
