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Showing structure for BMDB0095953 (7'-Carboxy-alpha-chromanol)
53481529 -OEChem-09042100393D 57 58 0 1 0 0 0 0 0999 V2000 -0.5090 1.0772 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -2.0746 1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -3.4267 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -3.1423 -0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 2.4179 -0.7667 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6732 2.3653 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 3.1407 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 1.6069 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 2.3750 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 0.9161 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 1.5310 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 3.1553 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 0.3599 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 0.8579 1.0071 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4215 0.0853 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -1.0012 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -0.4913 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -1.8172 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 1.8343 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -1.2748 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 -1.5107 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 0.6414 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -1.5865 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -3.2742 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -2.7648 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 3.3806 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.8499 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 4.1632 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 3.2181 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 2.1182 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 0.6052 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 2.8026 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 2.5027 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 0.9736 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 2.5381 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 3.3200 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 4.1329 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 2.5714 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 0.6658 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -0.3207 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 -0.9246 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 1.4121 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 2.7820 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 2.0488 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -1.7841 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -1.1128 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 1.2080 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -0.1328 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 1.2958 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -1.8109 -2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -0.9221 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -2.4990 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -3.8589 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 -3.6187 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -3.5215 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -3.0014 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -4.2354 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 25 1 0 0 0 0 3 57 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 25 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 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481529 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 96 124 99 144 18 119 9 128 78 70 84 142 120 127 19 11 125 76 138 34 147 143 57 39 92 10 107 116 2 141 82 130 58 115 139 16 32 83 146 6 153 31 97 61 136 30 101 49 148 117 66 12 72 20 109 41 134 35 126 102 105 80 37 38 154 33 7 64 56 93 62 156 53 48 103 47 13 27 112 151 150 155 21 135 26 42 118 91 106 87 22 111 28 54 8 129 17 98 108 67 14 145 89 95 137 55 25 45 140 114 71 50 5 133 43 3 79 24 122 74 51 104 85 86 121 69 46 113 68 40 131 81 100 94 44 110 29 152 23 36 149 88 63 52 60 4 90 59 65 77 75 123 132 73 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.14 13 0.08 15 -0.14 16 -0.14 18 -0.14 2 -0.53 20 0.08 21 0.06 22 0.14 23 0.14 24 0.14 25 0.66 3 -0.65 4 -0.57 5 0.28 56 0.45 57 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 19 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 3 14 17 21 hydrophobe 3 3 4 25 anion 3 6 8 11 hydrophobe 6 1 5 7 9 10 13 rings 6 10 13 15 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0330103900000001 > <PUBCHEM_MMFF94_ENERGY> 69.0875 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.843 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18411973664076173648 11135609 12 18266171735296187458 11552529 35 17988919028399779193 11756154 5 17402612944630486706 12403259 327 17561085834302688121 12422481 6 18268448858089460897 12553582 1 18264477563370088812 12633257 1 17986679172863952275 12892183 10 18201440315260431265 13122387 1 18411128126517897202 13140716 1 17909270526627768789 13583140 156 17845923130203011185 14223421 5 18338509742957868710 14251757 5 17908154174813612022 14790565 3 18121504819647890492 15064986 96 17488757678715591438 16110190 28 18270960134046914042 1813 80 17603590737434003021 20739085 24 18116994601222514564 21421861 104 18119268365567055421 21673915 165 18340482378508269810 3298306 158 16894251509643560556 3737641 26 18412269428461871234 3886686 26 18268729220617121555 463206 1 17406537582165067119 6287921 2 18338799017663858098 7097593 13 18340772636455905641 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 8.93 4.61 1.47 5.42 1.57 0.26 2.87 -4.13 1.11 1.18 -0.6 -0.36 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1015.222 > <PUBCHEM_SHAPE_VOLUME> 283 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095953 (7'-Carboxy-alpha-chromanol)
