ContaminantDB: Showing structure for CHEM020315: 9-Bromoanthracene

74062
  -OEChem-10091914473D

24 26  0     0  0  0  0  0  0999 V2000
   -0.0002    3.1127   -0.0011 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    0.4837    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.4838    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.9284   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.9284   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1714    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6160   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.1706    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.1707    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.6153   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.6152   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    0.4732    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.4733    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.9180   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -0.9179   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.7061   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    2.2525    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    2.2527    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -2.7032   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -2.7031   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.0159    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    1.0161    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -1.4617   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.4615   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74062

> <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
23 0.15
24 0.15
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
6 2 3 4 5 6 7 rings
6 2 4 8 10 12 14 rings
6 3 5 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001214E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2426

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570690911801440
10967382 1 18410575131939400166
11132069 177 18412257333216644344
11471102 20 18410569595694972247
11680986 33 18049441736245404993
11806522 49 18338231699623383679
12032990 46 18410860957686528035
12382932 28 18412263917343545313
13132413 78 18412547642973212157
13140716 1 18410573942207150819
13221675 6 18410573989446639298
13380535 76 18410573989446925127
14144814 61 18411138034653560051
14325111 11 18410855464428403840
15196674 1 18410855464423200551
15442244 35 18121780526271954482
15536298 74 18343021099285652170
16945 1 18122626050391655366
18186145 218 18040150699702936070
193761 8 17690280408838852175
200 152 18059847390285134815
20510252 161 18270679745069097480
21029758 11 18341324552933930949
21267235 1 18410865360028246787
21501502 16 18410857650566802986
221490 88 18191593166436670675
2334 1 18410574019516496742
23402539 116 18271515438203830254
23463225 33 18409167709948337246
23559900 14 18341045199939998930
2748010 2 18411697690340561630
3071541 12 18122628515682316941
3071541 158 18261672674642393253
3312278 4 18410295800124970601
335352 9 18050568439142125719
34934 24 18411128143306863018
5104073 3 18410292510180068194
528886 8 18411414007792988818
537710 114 18408892853426883884
53812653 166 18343016739640762872
69090 78 18343297072367305679
7364860 26 18124314062728463617
81228 2 18193289502446082584
8809292 202 18261116283024866139
9709674 26 18411423924952155166

> <PUBCHEM_SHAPE_MULTIPOLES>
314.64
6.09
2.5
0.63
0
1.61
0
-1.51
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.91

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020315: 9-Bromoanthracene

Structure for CHEM020315: 9-Bromoanthracene