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Showing structure for CHEM042686: 2-Ethylhexyl 2,3,4,5-tetrabromobenzoate
71316600 -OEChem-10101914403D 39 39 0 1 0 0 0 0 0999 V2000 1.6558 2.6773 0.6303 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 2.4644 -0.8913 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 -3.3040 -0.4800 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 -0.5632 -1.4693 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -0.1530 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -0.0792 2.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -0.1538 -0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3054 -0.3424 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 1.0598 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 -0.5384 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -0.1197 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7933 -0.7076 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 2.4132 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8819 -0.8768 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -0.1275 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 -0.1661 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 0.9833 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -1.4242 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 0.8745 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -1.5330 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -0.3836 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -1.0389 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -1.2236 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5630 0.5115 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 1.0800 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 0.9320 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 -1.4153 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 0.3252 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -1.0017 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 0.7726 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8016 -1.5803 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 0.1653 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 2.6286 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 2.4727 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 3.2056 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9292 -0.0033 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6952 -1.7617 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8580 -0.9952 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -2.3151 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 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 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71316600 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 100 134 42 78 14 113 54 137 29 61 71 12 139 109 98 127 30 81 108 94 51 107 31 136 123 62 53 38 125 21 128 41 104 88 124 69 49 56 101 24 102 93 64 135 80 74 121 28 117 97 96 48 27 132 75 60 36 114 33 37 92 103 6 35 106 73 34 13 129 52 131 87 32 22 3 9 138 47 10 120 130 91 67 39 77 79 5 59 99 70 16 116 46 7 19 26 119 118 63 20 126 82 8 2 65 89 122 72 44 111 55 11 76 4 140 23 25 85 110 50 18 95 15 17 86 66 40 45 43 84 57 112 68 133 115 58 90 105 83 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.11 11 0.28 15 0.63 16 0.09 17 0.11 18 -0.15 19 0.11 2 -0.11 20 0.11 21 0.11 3 -0.11 39 0.15 4 -0.11 5 -0.43 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 hydrophobe 1 13 hydrophobe 1 14 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 5 7 8 9 10 12 hydrophobe 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0440347800000001 > <PUBCHEM_MMFF94_ENERGY> 47.8137 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.68 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18060423525994116767 10366900 7 17967251996908493577 10498660 4 17095792231633179941 10670039 82 15430320153371245214 10693767 8 18129394700804644822 12236239 1 17561092384354037352 12553582 1 15913040984985483230 12730499 353 18187370964460652146 13533116 47 18413669123817214215 13668630 136 17561089081234374542 13685833 64 15698002941863597751 14347332 77 18341326683253183223 14576447 43 18273219664706604442 14863182 85 16056605330953145982 15183329 4 18411703166935651371 15475509 84 8430055139330520790 15527383 91 10375877372495668344 17134984 74 18342457062490045902 1813 80 15410901764211576360 18186145 218 17458633250805734456 20645477 70 18410859820132325666 21756936 100 11099299970344967090 221357 26 18408604755584306973 22224240 67 9439400199320652140 23352939 185 18341617044628688161 23522609 53 17844836791994059505 23559900 14 18114183081539099233 3004659 81 17846500326625840662 3472631 163 15430612748118342814 34797466 226 18186519921486946871 351380 3 16988846055524556422 4098825 35 18338520737815904517 46194498 28 18334296465781518676 465052 167 16630245904830102671 5281201 14 18335143046811684540 59682541 52 18409728452278272543 6025842 7 18411420631170824366 6327066 14 17901393617328103308 9841814 1 15913037742354065666 > <PUBCHEM_SHAPE_MULTIPOLES> 444.2 16.58 2.79 1.4 28.76 0.19 -0.43 -6.17 8.7 -4.26 0.45 -0.19 0.07 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 837.001 > <PUBCHEM_SHAPE_VOLUME> 284.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042686: 2-Ethylhexyl 2,3,4,5-tetrabromobenzoate
