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Showing structure for CHEM056600: Hydroxyalachlor
151353 -OEChem-09162619093D 39 39 0 0 0 0 0 0 0999 V2000 2.5722 -1.1290 -0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 1.6939 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 2.9556 2.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.2702 -0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -0.0912 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 0.5633 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -1.0684 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 1.6265 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -1.7734 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 0.2159 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -1.4159 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -0.4435 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -0.7738 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 1.2977 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 1.0563 -3.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 -3.0265 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 1.9169 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -1.8746 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 2.3504 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 2.2168 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -2.0517 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -1.1128 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 0.7056 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 -2.1864 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.1512 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 0.3056 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 -1.0451 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 0.3566 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 1.8674 -3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 0.5273 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 -3.8076 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -3.4200 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -2.8606 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 2.3463 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.1680 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -2.3726 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -1.2107 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -2.6369 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 3.6643 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 151353 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 15 9 17 13 20 18 3 16 14 2 4 19 6 5 11 7 12 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.56 10 -0.15 11 -0.15 12 0.58 13 -0.15 14 0.57 17 0.34 18 0.28 2 -0.57 23 0.15 24 0.15 27 0.15 3 -0.68 39 0.4 4 -0.48 5 0.12 6 -0.14 7 -0.14 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 6 5 6 7 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00024F3900000001 > <PUBCHEM_MMFF94_ENERGY> 65.2605 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.532 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10739793910970789504 12654903 92 17605860202532559735 13132413 78 16392349744483888541 14251745 187 17968104087806836894 14761567 1 17973994064306663093 14817 1 17048575804811449497 15375462 175 17675924291805208535 15852999 172 17835233833034557979 16945 1 18115314371308307291 22344851 12 15719967954555726535 22802520 49 18114198439836020423 23419403 2 18412542107029152764 23526113 38 18411974737606923170 23559900 14 18188219706693032566 2748010 2 17968945330551220211 3286 77 18271536363590691719 5255222 1 18041556915229961095 5845 1 16339722887487827793 68419 9 17115508442245528922 77492 1 16056610871054632149 > <PUBCHEM_SHAPE_MULTIPOLES> 347.84 3.99 2.91 2.39 0.5 0.96 -0.14 1.05 1.78 0.34 -0.76 0.98 -1.95 1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 704.613 > <PUBCHEM_SHAPE_VOLUME> 202.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM056600: Hydroxyalachlor
