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Showing structure for BMDB0010201 (12,13-DiHODE)
16061067 -OEChem-09032123453D 54 53 0 1 0 0 0 0 0999 V2000 -0.9337 -4.2956 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -1.2355 -1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 4.3336 1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 3.4272 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 0.4835 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 1.8998 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.4788 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 2.6010 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 -3.1294 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1129 -1.9107 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -2.3198 -0.8843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6467 2.8173 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -2.4083 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -1.7592 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -2.8425 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -3.0647 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 3.5083 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -1.3802 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 3.7405 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.1425 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 1.0200 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 1.1361 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 0.5147 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 0.0930 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 2.5154 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 1.8582 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -0.4816 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -0.1183 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 3.5784 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 2.0433 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -3.4811 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -2.2956 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.9088 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -2.9852 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 1.8554 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 3.4132 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.3712 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -2.3445 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -0.9382 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -2.5295 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -3.3530 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -3.7642 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 4.4822 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 2.8923 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -2.1658 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -4.8531 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -0.8044 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 0.0357 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 0.9853 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 1.9330 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 1.2371 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 2.0197 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 0.2598 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 4.4741 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 11 1 0 0 0 0 2 47 1 0 0 0 0 3 19 1 0 0 0 0 3 54 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 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 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 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 13 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 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 M END > <PUBCHEM_COMPOUND_CID> 16061067 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 105 8 29 45 24 43 5 94 22 47 112 53 68 161 30 49 97 38 119 23 159 13 83 137 127 60 110 93 109 124 174 92 56 113 150 25 41 19 66 72 50 155 136 79 70 126 102 98 3 156 130 133 123 28 143 114 26 58 34 138 163 55 65 141 140 90 154 146 87 170 149 74 82 75 135 42 167 99 86 108 129 122 145 78 7 11 40 6 46 107 37 61 51 144 27 36 10 168 117 100 164 152 148 54 85 131 44 147 142 35 125 169 116 59 173 160 151 104 89 171 115 15 103 172 16 165 33 101 166 88 134 63 106 153 95 4 118 111 76 175 62 80 14 69 21 48 81 77 20 52 1 162 139 67 57 12 96 120 39 31 157 71 9 132 91 128 121 73 84 158 32 18 64 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 10 0.14 11 0.28 13 0.14 14 0.14 15 -0.29 16 -0.29 17 0.06 18 -0.29 19 0.66 2 -0.68 20 -0.29 21 0.14 3 -0.65 4 -0.57 41 0.15 42 0.15 45 0.15 46 0.4 47 0.4 48 0.15 54 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00F5128B00000002 > <PUBCHEM_MMFF94_ENERGY> 17.9571 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.655 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18341338880696910649 12038231 1 17977944918749275300 13122387 1 18338516464144116329 14466204 15 17905880737091306712 14931854 50 18339361992875459028 14940714 1 9346644332758962300 17977149 70 17263017852987277342 19930381 70 18337103592066369075 20398071 114 17760077815028863214 20621476 13 18337663243110276445 20621476 7 18195539090583667129 20765182 20 16899649029277581992 9543594 6 18268424625567380848 > <PUBCHEM_SHAPE_MULTIPOLES> 429.27 7.74 6.85 1.24 1.97 2.66 -0.07 1.33 1.01 -1.03 -2.03 0.22 -0.15 -1.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.142 > <PUBCHEM_SHAPE_VOLUME> 265 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010201 (12,13-DiHODE)
