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Showing structure for BMDB0109615 ((11E,13Z)-11,13-Octadecadienoic Acid)
9921789 -OEChem-12282220363D 52 51 0 0 0 0 0 0 0999 V2000 3.3859 2.2733 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 2.5792 -1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 1.7848 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 0.4496 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 2.9282 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -0.6764 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 2.7680 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.0635 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 2.7110 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -2.6147 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 2.5409 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -2.8067 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 2.4681 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -1.8680 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -2.2468 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -1.0105 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -1.0419 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -1.8732 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -2.4075 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 -1.8939 2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 1.6713 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 2.0635 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 0.1562 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 0.5748 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 3.0555 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 3.8595 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -0.3984 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 -0.7461 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 1.8739 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 3.6210 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 -2.7686 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 -2.0181 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 1.8735 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 3.6246 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -3.5947 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -1.9780 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 1.6226 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 3.3918 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -3.4344 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -2.5254 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.5237 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -0.3656 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.3499 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -1.6291 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -0.3784 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -0.3997 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -2.0997 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -3.0207 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -2.5214 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -2.5459 2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -1.2565 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.2267 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 13 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 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 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 15 2 0 0 0 0 12 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 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> 9921789 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 195 28 8 200 4 180 209 96 30 171 104 81 204 9 57 207 166 27 83 31 198 213 107 141 65 208 183 140 60 39 103 70 37 148 214 24 108 44 10 147 19 88 67 36 12 152 125 161 92 105 78 42 160 29 74 188 143 206 120 215 47 197 23 15 142 40 118 48 157 50 111 101 79 122 150 49 174 95 87 135 131 62 54 184 46 52 68 216 59 153 179 72 177 154 196 124 162 138 99 16 189 212 114 158 53 133 75 176 20 205 17 38 194 98 90 192 169 77 93 6 134 144 112 115 71 128 22 109 45 193 35 33 82 18 151 73 25 76 132 7 34 181 190 126 117 186 121 106 1 11 137 100 91 97 61 5 3 41 116 43 182 199 170 21 203 163 58 175 63 146 55 172 110 178 26 139 89 168 32 64 191 173 85 119 102 155 130 84 164 13 145 159 123 202 94 69 187 80 51 149 86 185 66 129 156 127 210 14 211 201 136 56 113 167 165 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 10 0.14 11 0.06 12 -0.29 13 0.66 15 -0.15 16 0.14 18 -0.29 19 -0.15 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 13 anion 4 14 16 17 18 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> 009764FD00000002 > <PUBCHEM_MMFF94_ENERGY> 4.8518 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18267595778357199469 10759866 29 18043817691372632772 12038231 1 17258794620102718221 12633257 1 18338244777872393147 12838863 1 18196346175242493223 13122387 1 18196667193771516853 14178342 30 17838621058792348144 17093844 170 17837209281624838408 19734167 9 17914896435658851130 20600515 1 18267300920325392688 20621476 82 18200302221983724107 20905425 154 18269007542565123005 3052486 1 18265905665908335030 57091435 65 18123464148961548360 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 8.09 5.27 1.6 1.66 2.15 0.07 -2.62 3.88 -1.25 -0.37 1.95 -0.49 -1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.472 > <PUBCHEM_SHAPE_VOLUME> 249.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109615 ((11E,13Z)-11,13-Octadecadienoic Acid)
