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Showing structure for BMDB0062544 (8E,13Z-octadecadienoic acid)
101227980 -OEChem-12262200233D 52 51 0 0 0 0 0 0 0999 V2000 6.0196 -0.0108 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.3271 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -2.0535 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -2.2596 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -3.3885 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -0.9246 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -3.2309 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 -1.0982 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 0.6767 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -0.7901 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -2.5654 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 0.8529 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -1.4513 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 2.5887 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 2.4250 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 2.2970 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 2.0838 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 2.9973 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 0.2130 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 2.3112 -3.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -1.4060 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -1.5351 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -2.7566 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -2.9187 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -3.8924 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -4.0455 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -0.2693 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -0.4136 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -2.6751 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -4.2245 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -1.6263 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -1.6921 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 1.2404 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 1.1042 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -1.3366 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 -0.8353 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 -3.0364 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 0.2976 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 0.4014 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -0.9875 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 2.0521 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 3.6486 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.9726 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.3820 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 2.7944 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 2.5858 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 1.0123 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 4.0439 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 1.7946 -3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.9304 -4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 3.3778 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5159 0.8264 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 19 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101227980 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 80 5 9 96 158 77 63 108 73 60 133 91 155 20 151 157 107 81 78 75 72 74 54 128 27 66 33 34 38 146 42 32 105 137 100 61 161 51 62 110 141 152 43 76 24 112 45 31 57 149 125 59 44 3 7 23 84 104 148 19 53 156 39 35 119 37 109 129 92 143 103 21 41 18 127 131 85 94 135 48 145 99 50 69 26 144 2 101 25 15 29 10 122 90 142 139 123 153 13 65 118 138 55 6 28 58 67 88 22 86 52 64 147 89 46 49 111 140 71 106 70 121 40 30 132 12 56 4 102 154 17 87 130 14 126 136 115 117 79 160 159 82 124 47 114 134 83 8 97 95 113 116 150 120 16 68 93 98 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.14 11 -0.29 12 0.14 13 -0.29 15 0.14 16 -0.29 18 -0.29 19 0.66 2 -0.57 37 0.15 40 0.15 45 0.15 48 0.15 52 0.5 7 0.14 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 19 anion 4 14 15 17 18 hydrophobe 5 9 10 12 13 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 06089DCC00000001 > <PUBCHEM_MMFF94_ENERGY> 1.2506 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11595378 159 18262223470307859410 13422730 73 16964326709938660133 13615921 28 17556851744162733327 13773456 30 17833536904346331728 14840074 17 18115609134824388716 18336668 15 18265331888321111895 19930381 70 17044305160221442849 20397935 3 14229822218137052925 20600515 1 18338241581942290118 20765182 5 18270405017744257112 21795232 40 18266721645054080453 238 59 16532274659881768141 445580 44 17895460480384180032 469060 322 17894909646332943222 474144 1 17900003786736100607 4742675 86 17629730566043997632 5282940 2 17829627397284742460 7064713 232 18271538515057979952 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 8.3 4.81 2.47 13.27 1.01 2.7 1.48 -5.21 -2.76 1.82 -1.62 -3.05 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.299 > <PUBCHEM_SHAPE_VOLUME> 250.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062544 (8E,13Z-octadecadienoic acid)
