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Showing structure for CHEM008033: Dichlofluanid
14145 -OEChem-10091916373D 29 29 0 1 0 0 0 0 0999 V2000 -2.3944 1.4754 1.8425 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1299 1.6356 -0.4788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 1.4254 -0.6199 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 1.5448 -0.8878 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -0.3833 0.1002 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 2.8614 -0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 0.9382 -1.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 0.7340 -0.0977 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7309 0.7753 0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.7083 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 1.0820 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 -0.5686 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -1.3948 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -1.3735 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -2.7849 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -2.7638 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -3.4695 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 0.9746 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 1.1826 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 0.2918 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 2.0306 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 -0.5683 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -0.8245 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -1.3410 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -0.8865 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -0.8337 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -3.3346 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -3.2965 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 -4.5518 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14145 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 11 2 6 13 10 5 3 7 4 8 14 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.29 10 0.2 11 0.36 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 1.15 2 -0.29 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 1.58 4 -0.14 5 -0.34 6 -0.65 7 -0.65 8 -0.43 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 10 13 14 15 16 17 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> 0000374100000001 > <PUBCHEM_MMFF94_ENERGY> 46.6783 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18339353046474275055 11578080 2 16912006908576207176 12423570 1 10821986223383514726 12788726 201 17905600356497838995 13538477 17 17899130800141606988 14178342 30 18341905039291680177 14617773 55 17756695695976917824 14817 1 10366206093729026827 15309172 13 18408892819019757144 15490181 8 18269578137481112173 15502708 68 18337948978968753689 15906896 17 18192430994286570791 16945 1 18121782999977743247 18981168 100 15694932160796257656 20511035 2 17896050977709399997 20600515 1 16315487761373527794 20645476 183 17969518167128889301 20711985 344 17905338672877991662 20905425 154 17617938037273964198 21524375 3 18413669097709852203 21731228 192 18410295826111136825 23419403 2 16822287588900341362 23557571 272 17698720647010060784 2748010 2 18264229000748827543 3060560 45 18339068285858165005 576247 118 16903001423261518351 5845 1 11747214739998414531 68419 9 17825950609190438364 7364860 26 18054223224731063927 81228 2 18050556645204297555 81539 233 18262515867011389103 > <PUBCHEM_SHAPE_MULTIPOLES> 352.9 4.65 3.61 1.66 3.84 2.54 0.3 -2.97 0.69 -1.59 -0.26 -0.26 -0.27 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 669.721 > <PUBCHEM_SHAPE_VOLUME> 222.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008033: Dichlofluanid
