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Showing structure for CHEM011649: Peroxide, cyclohexylidenebis[(1,1-dimethylethyl)
76359 -OEChem-10101916193D 46 46 0 0 0 0 0 0 0999 V2000 -0.9501 0.6932 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -0.2562 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 0.3701 -0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -1.2984 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 0.9192 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.2675 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 2.0657 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 1.6741 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 2.4763 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 2.8135 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 0.1443 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -2.4696 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 1.4185 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 -0.1929 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 -1.0242 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -2.2075 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -3.5996 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -2.7939 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 0.4380 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 2.0934 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 2.9313 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 1.7804 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 0.8114 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 1.9831 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 3.3436 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 1.6644 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 3.7215 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 3.0346 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 1.6496 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 1.3322 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 2.2839 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 -0.3818 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 -1.0789 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 0.6242 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -1.9019 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 -1.3046 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -0.7934 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 -1.8468 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -3.1193 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -1.4456 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -3.7579 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -3.3497 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -4.5416 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -2.0314 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -3.7506 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -2.8530 -0.9236 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 4 1 0 0 0 0 2 5 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76359 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 19 21 12 6 16 20 18 4 11 5 17 3 9 13 15 8 2 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.28 11 0.28 12 0.28 2 -0.28 3 -0.28 4 -0.28 5 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 4 11 13 14 15 hydrophobe 4 12 16 17 18 hydrophobe 6 5 6 7 8 9 10 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> 00012A4700000001 > <PUBCHEM_MMFF94_ENERGY> 35.0624 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18410574028254254412 10756046 70 17680128953578396052 121448 382 17840295954546070645 12553582 1 18050007684197086819 12788726 201 17255409214873562914 13052359 8 17833542775539712352 13538477 17 17396975133927587896 13681431 1 18269284451780718119 14022347 108 17404612990455786207 14178342 30 18410015476753597905 14181834 199 18343013359469780999 15309172 13 18193275419359114617 15502708 68 18411975888373497376 15852999 172 18116134731810869659 15906896 17 17763181745097139686 16752209 62 17619337054093253846 16945 1 18335139747965603713 17492 54 18263381251856932870 20600515 1 17483683299356209839 20645476 183 17975132359626616396 20645477 70 18340759382714325143 21160774 45 17616252924251778591 21524375 3 18268986673107956849 2255824 54 18412267211741736367 23419403 2 17681241427126821286 23526113 38 17605574162206034883 23557571 272 17548985460073827126 23598291 2 18130509635189773589 23598294 1 17112141192143554384 257057 1 17832695781997981026 2748010 2 18263378042814774642 305870 269 18341896320159870345 3060560 45 18262796405458902333 3091708 16 9042664530581172290 3250762 1 17904180560838300204 352729 6 17833837453034959293 458136 41 18194424365907227177 576247 118 17979354153353459919 633830 44 17987252194721949965 6438718 38 17122000478381622871 7364860 26 18341897355183470809 81228 2 17260194298051468835 81539 233 18335129951319209917 8272917 22 18411980265514760925 90525 40 17973722772634224493 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 5.35 4.16 1.29 5.85 2.91 -0.05 -1.82 -0.01 -4.06 -0.29 0.01 -0.02 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.861 > <PUBCHEM_SHAPE_VOLUME> 211.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011649: Peroxide, cyclohexylidenebis[(1,1-dimethylethyl)
