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Showing structure for CHEM004208: Merphos
9011 -OEChem-10091907323D 43 42 0 0 0 0 0 0 0999 V2000 -0.6063 1.7387 0.4186 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -0.3460 0.4152 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -1.3948 0.4177 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0010 1.4441 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 4.4551 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.2234 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -2.2287 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 4.5267 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -2.5588 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -1.9696 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 3.1059 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -1.8322 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -1.2718 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 5.9197 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -3.0372 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1733 -2.8826 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 4.6912 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 5.2296 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -1.4198 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -3.0985 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -3.2658 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 -2.1258 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 4.2625 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 3.8143 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 -3.3409 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -1.6837 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 -0.9258 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -2.1345 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 2.9038 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 3.1554 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.6616 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -1.6567 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -0.2426 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -1.4931 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 6.2041 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 5.9516 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 6.6650 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 -2.2667 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 -3.2727 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -3.9398 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 -3.9351 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 -2.6826 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1261 -2.7230 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9011 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 24 5 19 7 25 4 17 11 2 3 15 8 21 12 20 23 6 13 9 16 18 10 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.32 11 0.23 12 0.23 13 0.23 2 -0.32 3 -0.32 4 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 14 hydrophobe 1 15 hydrophobe 1 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000233300000001 > <PUBCHEM_MMFF94_ENERGY> -2.1072 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12788726 201 18046343029052883931 14251757 5 18121501254359947485 15842332 3 17700996576404020923 15878777 1 11378703577984002809 17539 30 18195244416982395698 21304303 282 17399763057112497623 3057174 1 16825306611374358868 58779409 8 17763465011249273130 > <PUBCHEM_SHAPE_MULTIPOLES> 344.67 8.64 8.63 1.7 1.5 18.8 0.38 -18.82 4.88 -1.49 4.88 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 564.492 > <PUBCHEM_SHAPE_VOLUME> 236.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004208: Merphos