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Showing structure for CHEM015845: Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl] sulphone
3016379 -OEChem-10101914413D 45 46 0 1 0 0 0 0 0999 V2000 3.8632 -0.4318 2.8726 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -0.4297 -2.8725 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -0.4241 -2.8716 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -0.4211 2.8717 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 1.8901 -1.5186 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.9611 1.9075 1.5183 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 4.4931 1.8630 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1114 4.5013 -1.8637 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -3.2108 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 0.2477 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 0.2545 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -3.9415 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -3.9412 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -2.1783 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -1.7700 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -1.7760 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -1.7721 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.7785 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.5489 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -0.5472 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.9573 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -0.9584 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -0.9554 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 -0.9560 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 1.6558 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5711 1.6617 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 2.3837 0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9071 2.3958 -0.0768 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7269 3.8915 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 3.9028 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -2.0762 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -2.0841 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -2.0835 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -2.0920 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 1.9231 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 1.9468 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 1.9501 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 1.9260 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 2.0203 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5096 2.0351 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 4.2404 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 4.4261 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 4.2484 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 4.4417 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 25 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 29 31 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3016379 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 18 27 2 15 7 23 10 4 25 12 11 21 24 8 9 3 28 22 13 26 14 5 17 16 6 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.11 10 -0.36 11 -0.36 12 -0.65 13 -0.65 14 -0.01 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 0.08 21 0.08 22 0.11 23 0.11 24 0.11 25 0.11 26 0.28 27 0.28 28 0.23 29 0.23 3 -0.11 30 0.23 31 0.23 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.11 5 -0.23 6 -0.23 7 -0.23 8 -0.23 9 1.32 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 002E06BB00000001 > <PUBCHEM_MMFF94_ENERGY> 74.746 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.073 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 9655306933969456262 10533779 1 18410562990036407628 10675989 125 18196372520092060097 10864689 126 18412829075733992364 11135609 201 18407760348303152643 11399510 152 17676780832690384458 11505856 67 18268982258473128695 11720765 8 17913220767475978502 12633257 1 16009043786477518895 13383661 66 10806492352851127589 1361 87 12391216245640004709 13944108 23 18051976909301062976 14251764 75 18412265030030342393 14950920 106 14635143611820113246 15064981 194 17060065882512007043 15448158 91 9871477543157128284 15513586 35 16519643963817065036 16067690 210 17967808315200937937 19438510 23 18261393381666844144 20691028 202 18335984263354273724 20775438 99 10373285780481643813 21033648 29 18187944883708111534 22122407 14 18334858281805675081 22393880 68 15051740819637880894 2838139 119 18410570678095568950 3418910 222 17040080304388170636 392239 28 15213307477185159379 5104073 3 17458061564498839866 57724786 102 18334287635413718858 6034566 193 18343587352285358091 6036956 94 18046906258095550013 7808743 9 18340203119687685178 9849439 229 18408321073226378243 > <PUBCHEM_SHAPE_MULTIPOLES> 665.88 18.13 5.9 2.85 0.18 5.07 0 25.91 0.01 -0.05 0 0 0.01 2.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1256.128 > <PUBCHEM_SHAPE_VOLUME> 430.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015845: Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl] sulphone
