T3DB: Showing structure for T3D1917: 2-Monobromobiphenyl

16329
  -OEChem-10171908383D

22 23  0     0  0  0  0  0  0999 V2000
    0.6486   -2.6823    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.2139    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    1.4595    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    0.1689   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.1690    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -0.8738   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.5382    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    0.1396   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.1395    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.3716   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.1248   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    2.3813    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.1798   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    0.1799    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -1.7712   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    2.5079    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    0.1280   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    0.1278    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.4332   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529    0.1018   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16329

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
4 0.11
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
6 2 4 5 8 9 12 rings
6 3 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00003FC900000001

> <PUBCHEM_MMFF94_ENERGY>
40.7178

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408324380340432228
107287 299 18187091641315238966
11471102 20 18409444760961163484
11578080 2 12686762887620574862
12236239 1 17703790314378302597
12326174 3 18188765046541827906
124424 183 17458333126970345664
12932764 1 17749105599453461002
13538477 17 17489861653030054927
13581323 91 15068622690704659649
14144814 61 17918275350459601009
14251717 144 18411696569364945671
15219456 202 17967531259512666685
15279307 12 18060697290813675431
15309172 13 18408889563481694666
15775835 57 18342737450707388884
16945 1 18410855430285060230
17844478 74 17894917316975930181
18175812 5 17676490570231722775
18186145 218 18342740736531437004
19049666 15 17678733428129239021
19422 9 17704073988436395295
200 152 18343575248940670461
20201158 50 18114463370603877747
20279233 1 17748543744906506713
204376 136 18337390569122870360
20645464 45 17530683208444661433
20645477 70 18337381635353778031
21639500 275 18340196487967925788
21730867 7 18333452036408816662
22802520 49 17825098216916644029
23236772 104 17775566446519652739
23402539 116 16733253630103324871
23557571 272 17023191483362031223
23559900 14 16515960377090133154
23728640 28 15165162693626459771
25 1 18335699416563926366
2748010 2 18265062507893282962
474 4 17701242870923970760
528886 8 18412259558199601264
53748568 43 17917993867109110367
63268167 104 18343579646633864016
77492 1 17703790310146625825
81228 2 17542781362312937594
8272917 22 18270407062370255487

> <PUBCHEM_SHAPE_MULTIPOLES>
273.48
5.6
1.81
1.07
0.99
1.31
0
-1.16
0
-1.44
0
0.95
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.199

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1917: 2-Monobromobiphenyl

Structure for T3D1917: 2-Monobromobiphenyl