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Showing structure for BMDB0006245 (18-Hydroxyarachidonic acid)
11141754 -OEChem-03122001263D 55 54 0 1 0 0 0 0 0999 V2000 -4.1482 -1.2429 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 4.3345 1.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 3.7985 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -0.0339 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0882 -0.0326 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5789 0.0709 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 -0.1573 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7064 0.0725 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9775 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 0.9174 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 1.4666 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 0.2653 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.3019 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 2.3364 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -0.5688 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -0.4925 2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -2.1782 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -1.6576 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -2.7888 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -1.5804 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -3.2339 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -3.5073 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 3.5367 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 0.7990 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -0.8759 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 0.8834 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 0.9874 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -0.7766 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.1544 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 -1.1303 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 0.1898 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 0.8995 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7360 -0.8642 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 1.9645 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 -1.9856 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.8639 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 1.1140 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 2.0897 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -0.3366 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 0.6306 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -0.1440 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -1.1913 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 2.7039 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 1.7352 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.2567 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 0.2866 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -1.3577 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -2.6288 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -2.2061 -3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -3.5113 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 -2.5506 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -1.6147 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -3.8369 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 -4.2896 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 5.1217 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 35 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 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 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 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 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 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 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11141754 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 22 23 10 68 50 75 85 9 72 57 36 3 103 81 83 34 16 88 41 110 91 1 74 71 19 46 98 42 100 32 60 116 79 117 21 33 70 118 61 86 53 113 80 38 55 92 95 104 93 62 99 35 73 77 69 52 28 89 27 108 87 37 82 31 58 94 76 115 90 18 64 65 47 43 44 39 13 66 63 105 111 106 6 20 67 97 84 30 102 96 78 45 40 5 25 49 15 56 107 114 109 112 17 4 12 101 24 8 59 7 51 29 14 11 54 48 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 11 12 14 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00AA027A00000002 > <PUBCHEM_MMFF94_ENERGY> 16.5141 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 11140007 195 12031790249389968879 11578080 2 17270872841671046992 12156800 1 16766157782785589434 13773456 73 15574721296163956211 14251757 17 18267879447998966295 14251764 3 18042409204081662190 15664445 248 18342450448108138672 1813 80 18128244606897954603 19026451 147 18338232652927080662 23419403 2 17903673935053954211 238 59 18267602358336319542 3524813 1 17248138424285093762 6438718 38 16824203819072453402 7471813 234 17755867416114311754 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 9.21 4.56 2.45 20.55 3.57 -0.78 -1.83 5.22 -6.21 -1.39 -1.46 -1.01 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 862.134 > <PUBCHEM_SHAPE_VOLUME> 279.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006245 (18-Hydroxyarachidonic acid)
