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Showing structure for FDB008887 (Acetone peroxides)
4380970 -OEChem-12282200553D 33 33 0 0 0 0 0 0 0999 V2000 0.0607 -1.5965 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 -1.3308 -0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 1.4318 -0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 0.7466 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 0.8511 0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -0.1011 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -1.6853 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -2.4156 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.2133 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 -0.1983 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 2.6137 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 2.8978 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 -1.5000 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -1.0389 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 -2.7167 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -2.2056 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -2.3590 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -3.4397 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 -2.1978 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -1.3693 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 -0.6251 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 0.4974 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 0.2525 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -1.1221 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 3.4798 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 2.9421 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 1.9540 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 3.3415 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 3.6959 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 2.4079 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 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 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4380970 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.28 2 -0.28 3 -0.28 4 -0.28 5 -0.28 6 -0.28 7 0.56 8 0.56 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 7 10 11 hydrophobe 3 8 12 13 hydrophobe 3 9 14 15 hydrophobe > <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> 1 > <PUBCHEM_CONFORMER_ID> 0042D92A00000001 > <PUBCHEM_MMFF94_ENERGY> 29.558 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18122054579291677701 100427 49 18411421678773325919 11129358 1 11493327003717730763 12524768 44 18341610369737514479 14181834 199 18196345195630669095 14817 1 11999596892214296316 15490181 7 17618778497659079261 15775835 57 17689162622278322917 16945 1 18271528714016281155 20388701 513 17977648832594484722 20511035 2 17901925749961889984 20645476 183 16884977648965140292 20645477 70 18266740367338736871 20711985 344 17835243346118183915 21041028 32 18197241203102201785 21524375 3 17689721178437963434 21947302 44 18043226098582572631 22802520 49 17408250170224802902 2334 1 18410575037418438681 23419403 2 17398892398559317796 241688 4 18194401082778583304 257057 1 18121473818088079567 2748010 2 18267017267399271454 31174 14 18263376939604434803 528862 383 18193001632421141827 5845 1 10812663923895274590 7364860 26 18270401714618909771 81228 2 17906170646497329379 > <PUBCHEM_SHAPE_MULTIPOLES> 273.48 3.34 3.34 1.25 1.86 1.85 0 -1.85 0 -1.86 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 531.218 > <PUBCHEM_SHAPE_VOLUME> 165.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008887 (Acetone peroxides)