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Showing structure for LMDB01002 (7E, 9E-Octadecadienoic acid)
9965528 -OEChem-10111911303D 52 51 0 0 0 0 0 0 0999 V2000 -8.3730 2.2342 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 2.8147 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 0.1604 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 1.5801 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -0.8536 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 2.6398 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -2.2691 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 4.0662 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 -3.3229 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -0.7776 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -1.0315 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 0.5125 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -2.3340 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 5.0847 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -3.0977 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5274 0.7798 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.5659 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -2.9454 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -2.7181 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1726 2.0435 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4202 -0.1055 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 0.1251 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.6163 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 1.8308 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.5587 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 -0.8359 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 2.4169 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 2.5709 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -2.2771 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5537 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 4.1619 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 4.2853 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -3.3580 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -4.3081 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 -1.6234 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 -0.7101 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -1.0755 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -0.1900 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2529 0.4544 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 1.3607 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -3.1788 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -2.3090 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 4.9100 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 6.0975 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 5.0353 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -3.0664 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 0.8695 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 -0.0572 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -2.6228 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -2.9827 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -2.6685 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8103 3.0572 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 20 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 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9965528 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 12 31 43 37 28 6 21 30 1 44 13 41 18 49 3 36 16 38 50 48 35 9 45 11 22 29 19 47 39 8 14 40 27 25 10 42 32 4 34 15 17 46 26 33 7 24 23 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 13 0.14 15 -0.29 16 0.06 17 -0.29 18 -0.15 19 -0.15 2 -0.57 20 0.66 46 0.15 49 0.15 50 0.15 51 0.15 52 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 20 anion 3 10 12 16 hydrophobe 3 11 13 17 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> 1 > <PUBCHEM_CONFORMER_ID> 00980FD800000002 > <PUBCHEM_MMFF94_ENERGY> 1.4453 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 11386260 185 18127976308823458006 12888983 3 17824812361728082573 13944108 23 18412829084486742752 14223995 32 17983288516303830832 14251764 75 18411135883360312910 14429114 114 18339359768483351552 14598715 104 17168984466701139221 155225 6 18411139177394656440 17810953 82 18335425660192573358 19053607 189 18269545212942596096 20058555 10 18410857638225492929 21585482 111 18408042922697072108 270888 7 18267303330308642778 2748736 6 18411128169087177326 3472631 163 18271808995077344103 5312510 48 18411981338666000946 5718773 13 9511467714400490410 57634706 306 18261949662021935503 636783 25 18337935875747273368 6898599 12 18202277052632172415 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 24.9 6.89 0.72 28.22 5.2 0.01 37.96 -1.13 -11.64 -0.08 0.23 0.05 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.001 > <PUBCHEM_SHAPE_VOLUME> 250.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB01002 (7E, 9E-Octadecadienoic acid)
