ContaminantDB: Showing structure for CHEM007918: Phenanthrene-1,4-dione

98574
  -OEChem-10091909173D

24 26  0     0  0  0  0  0  0999 V2000
   -0.5563    2.7663   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -1.7919   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    0.3692   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.2792    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.8042   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -1.0174   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -2.0592   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -2.1601   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    1.6794   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    1.3688    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.7684    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -1.1818   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    1.6698    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.5456    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    1.1904    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -0.0857    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -2.9755   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -3.1537   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    2.3993    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -2.1779   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    2.6323    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.5713    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    2.0559    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -0.2301    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98574

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 0.47
12 -0.15
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
5 0.09
7 -0.15
8 -0.15
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 5 9 11 13 14 rings
6 4 6 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001810E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.5004

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15744444497177844630
10608611 8 18411416194089753784
108231 29 18270963569319052993
10967382 1 18338517434790576134
11132069 177 18412258424154285248
12032990 46 18338241569078441115
12382932 28 18411702062828278593
13140716 1 18410856525306444905
13221675 6 18411418393128742670
13380535 76 18410572847133090090
13897977 150 18339077099289344277
14144814 61 18410292506154112402
14325111 11 18410856559845595848
14614273 12 18188484671187449933
15196674 1 18410856568467088002
15309172 13 18411708655450175211
15442244 35 18121496856619709578
15536298 74 18343021069273687110
15775835 57 18412550877035710376
16945 1 18194401078626131495
17804303 29 18412265008919372542
18186145 218 18272941487889957880
193761 8 17978510832219334438
200 152 18130776872275824215
20510252 161 18343303690695527288
21267235 1 18410302418664701606
21501502 16 18337952294525289658
2334 1 18410855507430850317
23402539 116 18342447188290991630
23463225 33 18408040710587915052
23559900 14 18270960125541167350
238 59 15732308477739646197
2748010 2 18411136956616632301
2871803 45 18409441510103645031
3312278 4 18410856542697381761
335352 9 18122344571172725366
353137 74 18409162190751825169
43471831 8 18334572421578197186
474 4 16807584022424952396
5104073 3 18411136935463608554
528886 8 18411131424667152099
53812653 166 18342171133742129120
54173680 148 18192714672671363586
7364860 26 18125722283952650390
8809292 202 18334300837784230826
9709674 26 18412268354477811406

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.75
2.53
0.6
1.2
0.19
0
0.24
0.01
-0.67
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.216

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007918: Phenanthrene-1,4-dione

Structure for CHEM007918: Phenanthrene-1,4-dione