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Showing structure for CHEM013028: Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2,3,4,5,6-pentabromo-
91678 -OEChem-10101915283D 30 31 0 0 0 0 0 0 0999 V2000 -2.9028 -2.6127 -1.5499 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 2.6140 -1.5488 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 2.1076 1.3461 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -2.1061 1.3457 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 2.6736 1.7914 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -2.6753 1.7910 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 -2.1518 -1.1617 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 2.1501 -1.1606 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.3013 0.5175 0.5220 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 -0.5208 0.5222 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 -0.4099 -0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 0.4122 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 0.1601 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -0.1569 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 -0.2017 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 0.2023 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -1.1065 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 1.1070 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 0.9157 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -0.9153 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 1.1283 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -1.1291 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -0.8939 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 0.8930 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 0.2236 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -0.2251 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -0.2407 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 1.2467 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 0.2437 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -1.2436 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91678 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 2 10 9 3 5 4 7 11 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.11 10 -0.11 11 -0.36 12 -0.36 13 0.28 14 0.28 15 0.08 16 0.08 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.11 23 0.11 24 0.11 25 0.11 26 0.11 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 9 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 hydrophobe 1 10 hydrophobe 1 11 acceptor 1 12 acceptor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 1 9 hydrophobe 6 15 17 19 21 23 25 rings 6 16 18 20 22 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0001661E00000001 > <PUBCHEM_MMFF94_ENERGY> 100.1685 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.065 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16988554736988926154 10299344 5 18410009948619147055 10319926 262 17703215265613175035 10411042 1 17771898597112590015 10595046 47 18410855485903259936 10912923 1 18410856559639789683 11315181 36 18411980286767953637 12107183 9 17978510827908497984 12166972 35 18336263521895881020 12236239 1 18410575110432882916 12596602 18 18411419535368295987 12788726 201 18202291290411081809 13533116 47 18260827098887398498 13782708 43 16443340923709436106 13914758 101 17967810497666283477 14251764 18 18410855494493175238 14341114 328 18412829066336026985 14386348 63 15647054858587272963 14739800 52 18058441179132640352 14840074 17 17822008726544663351 14849402 71 18337390569503510024 15183329 4 18410856555344822341 15238133 3 17988923332294678616 15250474 111 18339352067438750110 15419008 47 15913330190818899304 1577012 14 18411702105830783589 20028762 73 18336820893473106458 20511986 3 18410001161432538205 20554085 129 16988559066137151719 21033648 29 15913322477189601179 21065198 48 18410856555344822285 21267235 1 18113898226940162838 21623969 137 17022624165268692290 2303208 19 15719397213241389235 23081809 10 18410573993741385734 23522609 53 18263948616789431572 23557571 272 17203059542446193309 23559900 14 17968658362147911461 23569914 152 16017136020212409431 23569943 247 17532356578942787026 24771293 8 18336538422554086456 25147074 1 18410856598294495678 3004659 81 18342462547120311796 34797466 226 16845297206526989528 3633792 109 18040984147377161359 3663271 9 18410575084694779858 4073 2 17676776477852346098 5104073 3 18410856555344823097 5758199 1 18260831557712720340 67856867 119 18339360876268688637 86090 222 16154000023443936938 > <PUBCHEM_SHAPE_MULTIPOLES> 582.75 19.93 3.09 1.74 0.01 0 0.08 0 2.26 0 0.24 0 0 -6.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1090.338 > <PUBCHEM_SHAPE_VOLUME> 381.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013028: Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2,3,4,5,6-pentabromo-
