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Showing structure for CHEM024843: 6-Acetyl-2,2-dimethyl-2H-1-benzopyran
177040 -OEChem-09042103113D 29 30 0 0 0 0 0 0 0999 V2000 -1.9465 -1.0617 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 1.4363 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -0.0545 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 1.3802 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -0.6726 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 0.6619 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 -0.3065 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.3081 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.7227 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 0.9630 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -1.6986 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -0.0634 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -1.3935 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 0.2555 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -0.8609 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 2.1669 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -1.3392 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -0.1739 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 0.3669 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -0.1763 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 -1.3409 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7023 0.3650 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 2.7603 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 2.0038 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -2.7389 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.2221 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -1.4692 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -1.4706 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 -0.4179 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 177040 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 0.42 15 0.06 16 0.15 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 3 0.42 4 -0.29 5 0.08 6 0.03 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 3 7 8 hydrophobe 6 1 3 4 5 6 9 rings 6 5 6 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0002B39000000001 > <PUBCHEM_MMFF94_ENERGY> 46.1765 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.401 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18338232670111971124 10967382 1 18410855481872030118 11132069 177 18340760516105526208 11471102 20 18410569600316909180 11543360 7 15769491049139716048 12032990 46 18408892814993470794 12236239 1 17846781823884145415 13140716 1 18194406816596892363 13214271 11 18409173195207117233 13221675 6 18411699898006655094 13380535 76 18410291402353240182 13583140 156 16878211065117872896 13760787 5 18410857672068052348 14144814 61 18408323263511752880 14325111 11 18410855439006974052 14576447 43 18057584638189222871 14993402 34 18186801387604665076 15196674 1 18410855460149423204 15209294 21 17846229808416469425 15219456 202 18200318693167174574 15309172 13 18343306954934014347 15536298 74 18271243820736447222 15775835 57 18202286896411429187 16945 1 18410575097790703855 17802600 8 18411692176019466760 17844478 74 18187656790629460985 18186145 218 18131918161040140000 19026448 4 16660361489158988970 19026448 5 16702305658745937326 200 152 18201709653017934509 20510252 161 18343586213459849752 20645477 70 18339071571788163231 21267235 1 18410864239152461406 21501502 16 18194959647654823755 2334 1 17762337315671378807 23402539 116 18272925003737053732 23402655 69 18268697343411769213 23463225 33 18335137553764764586 23493267 7 17603578608810161097 23559900 14 18341612664078017680 2748010 2 18194403286207627919 3286 77 16988268876175509521 5104073 3 18409730638501055352 53655031 270 18411984637158374458 54173680 148 18192715759203208890 57096353 35 18412542132482302692 69090 78 18131064952759567054 7364860 26 18125159334131240750 8809292 202 18187090597617360219 9709674 26 18340773654474353454 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 7.64 1.63 0.82 3.09 0.15 0.01 -0.13 0.01 0.26 0 -0.84 -0.09 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 636.295 > <PUBCHEM_SHAPE_VOLUME> 165.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024843: 6-Acetyl-2,2-dimethyl-2H-1-benzopyran
