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Showing structure for BMDB0010211 (17,18-DiHETE)
16061120 -OEChem-09032123453D 56 55 0 1 0 0 0 0 0999 V2000 0.8736 -1.3163 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -2.4157 -0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -1.1270 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 0.4448 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -2.6121 0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0595 -2.6469 0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9713 -3.6608 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 -1.5790 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -3.6257 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -1.8744 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 -1.1130 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 0.2058 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 1.8198 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 2.3594 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 0.5925 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 0.0161 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 3.5291 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 2.2191 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 2.1012 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 0.8603 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 3.4921 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 2.1885 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 2.1374 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 0.0049 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -2.7891 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 -3.6501 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -3.4887 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -4.6604 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -0.5940 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -1.5503 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -2.6957 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -4.4521 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -3.7281 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -2.8083 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 -1.2505 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -2.4882 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -1.4932 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 0.7867 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 0.7606 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 1.5581 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 2.6092 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 2.6682 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.5433 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -0.1840 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 0.8703 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 -0.8317 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 4.5101 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 1.3329 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 2.1365 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 2.3794 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 2.9276 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 0.6538 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.4302 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 2.1979 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 2.1172 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 -1.5405 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 35 1 0 0 0 0 2 6 1 0 0 0 0 2 36 1 0 0 0 0 3 24 1 0 0 0 0 3 56 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 25 1 0 0 0 0 6 8 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 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 24 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16061120 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 95 101 116 119 111 54 46 162 140 70 59 11 112 77 41 62 33 135 47 134 99 45 61 136 80 7 120 129 147 107 133 6 55 131 53 98 15 81 78 16 130 90 51 85 49 68 2 84 79 127 29 72 153 56 145 21 97 137 22 122 154 104 18 50 57 100 35 20 126 96 87 19 161 144 30 34 124 118 157 125 89 151 141 148 86 52 42 43 8 94 39 23 1 110 132 64 102 105 128 31 160 103 60 155 38 10 152 66 106 146 114 88 27 58 26 159 4 150 17 83 9 158 74 63 28 12 142 138 109 117 156 92 75 93 32 121 24 82 69 71 149 108 139 3 40 48 37 13 14 113 65 44 73 25 67 76 115 36 143 91 123 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 -0.29 11 -0.29 12 0.28 14 0.14 15 0.06 16 -0.29 17 -0.29 18 0.28 19 0.28 2 -0.68 20 -0.29 21 -0.29 22 -0.29 23 -0.29 24 0.66 3 -0.65 34 0.15 35 0.4 36 0.4 37 0.15 4 -0.57 46 0.15 47 0.15 5 0.28 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 6 0.28 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 24 anion 4 13 14 15 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00F512C000000005 > <PUBCHEM_MMFF94_ENERGY> 22.4285 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.734 > <PUBCHEM_SHAPE_FINGERPRINT> 11014199 57 16751560790768631746 12100795 323 17977941611645764256 12422481 6 18047768271738938691 12467345 10 16660933278297784100 13165053 68 18130507535847635915 13402501 40 18335135384595393953 14123250 116 16753253411657777623 14251757 5 18263656228505796372 20764821 26 18269260417697507548 23558518 356 17691689987388956824 238918 7 18410281528122927290 3298306 158 18336249159714712021 373842 8 17976244752500078250 445580 2 18337103553132114513 5283178 26 18339652251181647553 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 9.48 5.3 1.77 5.48 1.21 -0.01 -0.01 0.14 1.82 0.43 -1.28 -0.27 3.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 893.869 > <PUBCHEM_SHAPE_VOLUME> 287.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010211 (17,18-DiHETE)
