ContaminantDB: Showing structure for CHEM008317: 1,6-Benzo(a)pyrene-quinone

18300
  -OEChem-10091909283D

32 36  0     0  0  0  0  0  0999 V2000
    2.4232    2.7348    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.2484    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    0.2376   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.1693   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.9520   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.5126   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -0.8600   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.0852   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.3522   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.3995    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    1.6325    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -2.1847   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    2.6818   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.2557   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    2.6000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -1.1729    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    1.2753   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -1.9878   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    0.5260    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    0.1002   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.8657   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -0.6096    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -3.1308   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    3.6647   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -3.2334   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    3.5182   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    2.2006   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -2.9984   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    1.5012    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    0.0466   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -2.7577   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -0.5150    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18300

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.09
11 0.4
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.47
17 -0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
6 0.09
8 0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
6 3 4 5 8 12 14 rings
6 3 4 6 9 13 15 rings
6 3 5 6 7 10 11 rings
6 4 8 9 16 17 20 rings
6 7 10 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000477C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.9016

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124852605474778858
10411042 1 18338517542629579819
10493431 412 17910683064220820097
10616163 171 18339925922097364246
10693767 8 18057019502282493199
10967382 1 18266740379437122277
1100329 8 18339928117258344785
11578080 2 17386828570180688812
11680986 33 18191871330003898843
12011746 2 18338233769412245372
12236239 1 17821731603139657430
12403259 226 18411132532837630376
12553582 1 18411692223248315350
13140716 1 18411707577830219313
13583140 156 14261349116045791887
138480 1 14879751447897207012
13862211 1 18410569561404110791
14790565 3 17619917158083622393
15042514 8 17977380539236610130
15196674 1 18410855473060562444
15442244 35 18410856546971217522
15536298 74 18342174496638309144
16945 1 18338517421990232676
17492 89 18410575054878850626
17804303 29 18412547604392054004
1813 80 17458062672853505564
19591789 44 18410574019791076195
200 152 18059849567622453191
20028762 73 18130222765798307111
20510252 161 18270680861728627616
20775438 99 16761926887949628719
21029758 11 18413384332825142097
21267235 1 18410582803115267035
221490 88 18336270140408199051
2334 1 18339080501114387269
23366157 5 18041559260514544604
23402539 116 18341887480974685679
23557571 272 18129668474598225990
23559900 14 18413101754284663448
238 59 13593368778533376950
2748010 2 18410288138267499749
335352 9 18338798905942019701
34934 24 18411412943158122394
350125 39 18410296882921426953
4214541 1 18410856525280057698
5104073 3 18411699893658791808
7364860 26 18269272525215725792
8809292 202 18334861605909849627
9709674 26 18410298050746395026
9981440 41 17542785764807728424

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
8.47
3.11
0.61
2.02
0.69
0
-2.64
0
-0.55
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1033.865

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008317: 1,6-Benzo(a)pyrene-quinone

Structure for CHEM008317: 1,6-Benzo(a)pyrene-quinone