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Showing structure for BMDB0109619 ((12Z,14E)-12,14-Octadecadienoic Acid)
46244322 -OEChem-12282220373D 52 51 0 0 0 0 0 0 0999 V2000 -9.6674 1.0692 -0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7233 0.9085 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.9390 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -0.6219 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.2759 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -0.2665 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -1.6308 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 0.0719 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -1.9560 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 0.3580 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 -2.2357 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3477 0.6781 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -2.5975 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6191 0.9049 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 -1.6969 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -0.2777 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 2.0994 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 0.6219 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 2.6426 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 4.1434 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -0.0794 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -1.7839 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -1.4843 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 0.2145 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -0.4206 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 -2.1194 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 -1.1097 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 0.5867 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -2.4899 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.7914 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 0.9439 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 -0.7631 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -1.1178 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -2.8243 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 1.1938 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 -0.5099 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 -1.4031 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -3.0881 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5161 -0.1574 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1402 1.5813 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -3.6473 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 -2.0439 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 0.0939 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 2.3310 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 2.5996 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4868 0.2916 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6400 2.4297 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8430 2.1427 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5108 1.2009 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 4.6769 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5157 4.5113 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 4.3901 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 49 1 0 0 0 0 2 14 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 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 46244322 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 172 205 107 90 112 83 58 127 170 10 89 82 175 191 140 11 164 3 126 48 38 182 6 69 54 34 88 118 185 25 35 145 148 72 128 70 159 215 64 102 108 32 146 56 29 68 60 84 117 92 186 194 154 18 100 75 204 23 151 30 217 9 173 213 197 2 130 104 40 116 53 206 93 43 163 168 77 149 62 167 81 123 131 8 47 132 57 138 136 31 208 103 13 105 179 96 85 134 141 202 150 109 124 158 203 120 27 165 115 156 78 80 86 99 190 147 111 135 106 37 129 51 71 94 181 41 144 91 42 180 21 189 174 44 133 209 66 15 157 61 171 193 121 7 212 73 143 207 59 210 79 162 187 211 169 87 46 16 176 39 12 114 33 166 122 49 195 188 19 14 199 67 196 214 4 45 22 17 139 76 63 97 101 216 192 20 155 26 200 119 50 36 110 178 125 113 95 201 55 198 142 160 184 52 65 152 5 24 177 98 74 183 137 161 153 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 11 0.14 12 0.06 13 -0.29 14 0.66 15 -0.15 16 -0.15 17 0.14 18 -0.29 2 -0.57 41 0.15 42 0.15 43 0.15 46 0.15 49 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 14 anion > <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> 02C1A1E200000001 > <PUBCHEM_MMFF94_ENERGY> 5.8399 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 10666366 153 12319460965569690091 11135609 127 18342171190252209818 11211813 74 18411697686098867968 11315181 36 18411983530454816395 11761917 87 10663826337805263149 12592606 108 9151183055883843574 13530399 1 18130514042196310177 14142895 15 18341611547006933855 14251757 52 18410009936045163394 14251764 18 18131069291203777363 14251764 46 17775279413972059038 14428016 248 18131356276945529265 14598715 104 17240751853402805781 14617042 71 18409451414098204724 14919807 6 12966585105787608443 15840311 113 18409451375769995054 16120349 18 18409164402913196799 20554085 129 16153707613448646697 20621476 38 9439407930135119254 21095123 293 18201445719221015185 21362267 2 18335406964490636701 22224240 67 17458348507734133731 23524908 199 17918004872091956356 270888 7 18194964266010815240 28498 318 11095879355126334811 33532 11 9439399125277848845 34797466 226 18271247123287035286 444735 82 18259708882524522740 445580 126 18410567406395684306 5047190 47 18130783529486845784 54076057 255 18131627894275846754 57634706 280 17967533480332967698 57676310 151 17561094600948729088 59521099 67 18202282460865493808 59521506 201 17771895298409681928 59682541 35 17603875490372567747 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 33.94 3.48 0.89 52.36 2.59 -0.06 30.81 1.17 -12.8 -0.63 0.49 0.06 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 739.717 > <PUBCHEM_SHAPE_VOLUME> 250.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109619 ((12Z,14E)-12,14-Octadecadienoic Acid)
