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Showing structure for CHEM041718: (2-trans-6-trans)-farnesoate
21895630 -OEChem-10012103393D 40 39 0 0 0 0 0 0 0999 V2000 -1.4136 -1.8894 1.2261 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1144 -2.7406 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 1.5186 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.0901 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 2.7977 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 0.3638 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 1.7851 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 2.2046 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 2.5959 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 0.5677 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -0.8617 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -1.8435 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 0.8453 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -0.7015 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -1.7944 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 -3.0459 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -1.8917 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 1.1968 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 2.3274 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 3.2537 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 3.6158 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 0.6674 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 0.1227 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 2.2936 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 1.4633 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 1.8424 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 1.7677 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 3.0626 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 3.3644 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 -0.9394 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 0.0470 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2031 1.7445 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 1.0143 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 -0.8931 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -2.6336 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -0.8781 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -1.8814 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -2.9898 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -3.9633 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 -3.1314 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M CHG 1 1 -1 M END > <PUBCHEM_COMPOUND_CID> 21895630 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 34 20 14 25 13 33 5 29 24 44 15 35 39 8 43 17 32 10 31 42 16 12 30 3 36 9 40 22 45 46 11 23 26 38 6 19 21 37 4 41 28 27 1 7 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.9 10 -0.28 11 -0.29 12 -0.28 13 0.14 14 -0.4 15 0.14 16 0.14 17 1.05 2 -0.9 26 0.15 3 0.14 30 0.15 34 0.15 4 -0.28 5 0.14 6 0.14 7 0.14 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 1 2 17 anion 3 12 15 16 hydrophobe 4 3 4 6 11 hydrophobe 4 5 7 8 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 014E19CE00000002 > <PUBCHEM_MMFF94_ENERGY> 22.2315 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.687 > <PUBCHEM_SHAPE_FINGERPRINT> 12054548 360 18339656563761466102 12553582 1 18125443003867400886 14178342 30 18341888636278898448 1420 336 18049435946492346306 14251705 54 18337672052088323735 14251740 79 17260203094672778502 14251745 187 18337661001437982912 14251757 17 17900784337392992831 14251757 5 17691708687793531270 15415430 2 17837491851944816710 19766037 51 18197226858159450396 19930381 70 17834951971795685751 20645477 70 17105640849799699247 20905425 154 18335972164451999682 2748010 2 18336537334655534732 44154327 71 17614845544619596951 568465 68 18057581335216914808 598444 67 18120377545108251077 8809292 202 18194397784697549406 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.3 4.16 1.27 1.8 0.86 -0.15 2.24 0.67 -0.65 -0.02 -0.12 -0.4 1.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 646.107 > <PUBCHEM_SHAPE_VOLUME> 207.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041718: (2-trans-6-trans)-farnesoate
