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Showing structure for CHEM025061: Sciadonic acid
131751125 -OEChem-09042103223D 56 55 0 0 0 0 0 0 0999 V2000 2.7080 0.8451 2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -0.3968 2.9821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 0.6063 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 -0.0204 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -1.0947 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 1.6789 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 -0.6252 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 -0.6686 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -2.1081 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 0.4357 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 2.2131 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 2.8967 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -1.7661 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 1.7197 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -2.5957 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 2.7559 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -2.9526 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -1.8548 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 0.9045 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 -2.4615 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 1.8417 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 0.6468 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 1.0506 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 -0.1831 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 0.7541 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6712 -0.7639 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -1.5297 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -0.2225 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 -1.4969 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -0.2275 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 1.2634 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8148 2.5092 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -1.1057 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 0.0792 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -2.9712 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.6560 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 0.0345 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 1.3019 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 2.1786 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 3.0342 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 3.8237 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -2.5846 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.6516 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 0.7783 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 -3.0861 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 3.1143 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -3.3643 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -3.7717 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 1.3485 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 1.6590 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9463 0.0695 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -1.0426 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -1.9866 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 2.7543 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 1.9023 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 0.0564 2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 2 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 52 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751125 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 91 105 23 60 21 77 157 125 178 33 144 22 10 139 127 12 155 63 37 93 119 111 97 114 32 19 58 3 133 145 31 51 26 54 95 75 46 100 69 35 123 112 175 25 71 159 57 174 47 90 79 180 147 132 34 152 78 171 179 28 161 56 80 67 110 94 86 42 135 177 128 13 121 65 126 182 162 4 138 88 109 176 89 73 115 14 148 163 43 8 167 181 154 118 52 136 17 122 61 104 81 68 50 15 172 164 150 99 160 66 131 7 156 72 143 102 158 107 27 30 38 83 120 16 29 62 64 49 76 101 124 55 24 146 113 18 134 170 9 40 70 45 41 96 6 11 103 137 98 129 142 39 117 108 20 173 141 151 82 140 106 85 165 116 59 44 92 74 169 48 53 87 149 166 168 2 130 36 84 5 153 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.65 11 -0.29 12 0.14 13 -0.29 15 -0.29 16 -0.29 17 0.28 18 -0.29 2 -0.57 20 -0.29 21 0.06 22 0.66 39 0.15 42 0.15 45 0.15 46 0.15 52 0.15 53 0.15 56 0.5 6 0.14 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 22 anion 3 3 6 11 hydrophobe 3 4 8 13 hydrophobe 4 12 14 16 21 hydrophobe 5 5 7 9 10 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5CD500000001 > <PUBCHEM_MMFF94_ENERGY> 5.2297 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.657 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 17603854560031479387 12467345 10 17168417182355653602 12596602 18 16660362597282040195 13165053 103 16626338043591087974 13402501 40 18412266155211501735 13615921 28 16845581954115766971 13617811 41 17827625960423120949 13726171 33 18187087200346214869 13947920 24 18410302427892718964 14040221 97 17769374161407639312 14251745 187 18338511937659828743 14251757 17 18411424981677023334 14251757 5 18187931736886844098 144659 39 18051381210923539376 15848702 105 18187650154762726310 17357779 13 17632587045629378458 20600515 1 17841750500971196046 23419403 2 17703226338397254624 3524813 1 18343582949432351943 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 10.24 3.74 2.45 7.68 0.29 -2.09 -0.44 5.9 -1.44 0.67 1.65 -1.16 1.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 821.621 > <PUBCHEM_SHAPE_VOLUME> 274.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025061: Sciadonic acid
