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Showing structure for CHEM008308: Diclocymet I
11461130 -OEChem-10091909273D 38 38 0 1 0 0 0 0 0999 V2000 -2.2180 -0.8700 2.6036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 1.7157 -0.5522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -1.6434 0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.6433 -0.4327 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -1.0847 -0.8086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.5051 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 0.1525 -0.5668 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5279 2.2539 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 1.2579 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 2.4281 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -0.8132 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.4409 0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9360 -0.6473 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -0.5426 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -2.7447 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.3541 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -0.2265 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 0.3797 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.5072 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 0.8103 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 0.3773 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.7096 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 3.2403 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 2.4074 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 2.2059 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 0.6471 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 0.7594 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 3.4032 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 2.6074 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 2.0067 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -1.7283 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 0.0440 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -2.5726 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -3.3276 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -3.3644 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -0.4481 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 0.6172 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 0.8370 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 14 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11461130 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 65 20 32 5 63 9 46 15 62 40 64 11 38 51 13 61 4 66 43 42 16 44 58 23 56 37 27 60 47 1 35 50 49 54 36 48 67 53 31 25 22 59 41 55 24 34 12 17 39 30 57 6 18 10 45 3 33 21 26 52 8 29 19 14 2 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 11 0.57 12 0.44 13 -0.14 14 0.36 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 3 -0.57 32 0.37 36 0.15 37 0.15 38 0.15 4 -0.73 5 -0.56 7 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 donor 1 5 acceptor 4 6 8 9 10 hydrophobe 6 13 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00AEE20A00000007 > <PUBCHEM_MMFF94_ENERGY> 48.1086 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17603867831717982563 10498660 4 18202001083338784977 11089746 13 18409725144994984671 11595378 159 14490468647571052039 12236239 1 17418090997320173413 12403259 415 18336272309735896523 12596599 1 17489598882382931989 12633257 1 16515683368520824493 12670545 47 17531247309217137943 12892183 10 13334734592404944191 13134695 92 18060702788967665900 13583140 156 18259993681800814475 14252887 29 11314310520805755662 14341114 328 15213308559738438532 15238133 3 17676759890868074528 15295992 7 18186801391583056344 15342168 16 18410009953404575757 1813 80 17268073437068780407 18186145 218 18342170068316082447 18219364 16 18338805618632868955 18335252 114 18127964205832198149 192875 21 17418094299701826304 19862831 5 17275101730394004835 21033648 29 18408039636630170729 21475661 188 17970902268350050157 21503847 285 18335422365804749596 23493267 7 17240484693319898730 23557571 272 16055457577909938974 23559900 14 17095529439569112003 27216 239 18115307916230852881 2838139 119 18199185101707770773 474 4 18272934882378222671 57724786 102 18335994133062707844 633830 44 18187642548370143102 7832392 63 18341045324135257126 9971528 1 17775284933547638846 > <PUBCHEM_SHAPE_MULTIPOLES> 399.5 10.44 2.37 1.62 1.67 0.15 -0.93 5.17 1.75 -1.15 0.21 0.93 -0.27 1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 799.915 > <PUBCHEM_SHAPE_VOLUME> 236.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008308: Diclocymet I
