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Showing structure for CHEM025051: Methyl 2E,4Z-hexadecadienoate
131751123 -OEChem-09042103223D 49 48 0 0 0 0 0 0 0999 V2000 -0.2424 -4.1202 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -1.9369 0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 2.3572 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 2.5078 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 1.5968 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 3.2421 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 1.4396 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 3.3856 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.6157 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 2.0924 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 0.5336 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 1.2167 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 -0.2976 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -0.0205 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 -1.2208 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 -1.4511 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -2.6516 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -2.8187 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -4.4704 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 3.3524 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 1.8335 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 3.0431 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 1.5077 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 0.6014 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 2.1143 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 2.7398 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 4.2478 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 0.9772 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 2.4391 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 3.9306 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 4.0222 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 1.0565 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -0.3967 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 2.3648 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 1.5051 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 0.0893 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 1.5417 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.9886 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4166 1.8056 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 -1.3213 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 0.1390 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -0.3440 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 0.0790 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -2.0614 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -0.6199 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -3.5217 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -5.5326 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -4.3033 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -3.8922 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751123 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 60 6 11 33 43 18 28 50 34 42 27 45 52 46 21 15 3 7 64 40 30 44 23 53 26 39 56 54 35 9 58 63 19 47 31 59 22 66 48 16 8 67 4 10 41 38 14 57 2 49 12 55 61 69 62 29 20 24 13 25 65 51 17 68 5 32 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 12 0.14 14 -0.29 15 -0.15 16 -0.15 17 -0.14 18 0.71 19 0.28 2 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 13 hydrophobe 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5CD300000001 > <PUBCHEM_MMFF94_ENERGY> 13.3072 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 17051312868070762199 11014199 57 17617095150105946602 11200772 71 18044115642656274892 11756154 5 17970633106384564466 13402501 40 18342179976773953308 14251740 79 18343305859733256552 14251757 5 18192446374996825468 14647877 51 18126008153039698726 14866123 147 18411132546134047354 14916288 52 17618225443764105541 15927050 60 18125156040228909061 16719943 64 18409165515547466986 17627616 140 18191867821169007986 17859628 97 18410013273530131945 20771845 165 17464814567581078189 238918 7 18202568376021023190 338550 245 18334019359308748188 602551 16 18411976984102244232 6138700 20 18410290359287577879 6437827 68 18410855413664288786 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 11.65 5.94 0.73 20.46 5.24 0 -2.77 0.07 -2.88 0.27 -0.01 -0.19 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 703.084 > <PUBCHEM_SHAPE_VOLUME> 238 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025051: Methyl 2E,4Z-hexadecadienoate
