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Showing structure for CHEM011932: Peroxide, 1,1-dimethylethyl 1-methyl-1-phenylethyl
76997 -OEChem-10101916193D 35 35 0 0 0 0 0 0 0999 V2000 -1.0489 -0.8649 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 0.0874 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -1.4618 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 0.6849 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -0.3781 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -2.1964 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -2.4643 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -0.4129 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 1.6945 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 1.3851 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -0.5338 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 0.7183 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 0.4563 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 1.7084 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 1.5773 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -2.7924 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -2.8846 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -1.5113 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 -3.2279 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -2.9666 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 -1.9710 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 -1.0076 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 0.0122 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 -1.1128 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 2.4550 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 1.2026 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 2.1987 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 0.6894 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 1.9155 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 2.1182 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -1.3994 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 0.8242 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 0.3525 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 2.5769 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 2.3467 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 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 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76997 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 6 5 4 9 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.28 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.28 3 0.42 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.28 5 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 3 6 7 hydrophobe 4 4 8 9 10 hydrophobe 6 5 11 12 13 14 15 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> 1 > <PUBCHEM_CONFORMER_ID> 00012CC500000001 > <PUBCHEM_MMFF94_ENERGY> 46.489 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18343021043219267886 10465860 228 18128266579518111337 10618630 7 8430330034174142816 11132069 177 18338801225229601475 11471102 22 17603303721986267232 12251169 10 17967808392462057512 12423570 1 12528520070534393678 12491281 212 18342454893688952896 12696612 119 18115314371208106653 12932764 1 17825963524468197219 13299463 15 12031794660120467170 13380535 76 18409731802231508758 13693222 15 17530689809788348417 13764800 53 18194976350719393107 14648413 74 17912657799951835711 15309172 13 18334012800097361724 15490181 8 18410867567715147095 15775835 57 18410011078153315361 15906896 17 18122062263046880970 16945 1 18040431101106400366 18186145 218 18343025454060821460 19107657 9 18341623615327140568 19837323 101 18128262379040102166 20281407 28 11963383038198184760 21028194 46 18411699902259268498 21524375 3 18410572920110487450 21731228 192 18407761455961564688 22094290 62 18334292089473788960 230 275 18342458101686657500 23402539 116 17987787656678208389 23419403 2 16178971968230087121 23557571 272 17270319043981696432 2748010 2 17614835215270482740 305870 269 18271807874011004478 568465 68 15213290946162148400 6333272 397 18334297599637190115 7364860 26 17986396581232706767 7832392 63 17697608692688091257 81228 2 17835798977563409882 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 5.48 2.38 1.26 1.77 0.9 -0.02 -3.15 1.1 -0.27 -0.26 0.08 0.06 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 602.128 > <PUBCHEM_SHAPE_VOLUME> 176.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011932: Peroxide, 1,1-dimethylethyl 1-methyl-1-phenylethyl
