ContaminantDB: Showing structure for CHEM002946: 1-Hydroxyphenanthrene

98490
  -OEChem-10201916033D

25 27  0     0  0  0  0  0  0999 V2000
    3.4784    1.5181   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.5849    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -0.4122    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    0.5620    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.9012    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    1.8388    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    2.0058    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.8452    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.4814    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    1.1038   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.8288   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    0.0272   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    2.7465   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    3.0180   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -2.7706    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -2.5161    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    2.1113   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -2.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.9254   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.1998   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    2.2289    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  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 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98490

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
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
25 0.45
6 -0.15
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000180BA00000001

> <PUBCHEM_MMFF94_ENERGY>
53.705

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444756750767533
10967382 1 18338517546459745318
10980938 120 18411138056228636178
11132069 177 18411130338082637256
11471102 20 18410287021512497981
11806522 49 18266737064160447175
12032990 46 18410862035828827375
12382932 28 18412545396762870875
13140716 1 18338517426253584379
13221675 6 18411418418840439719
13296908 3 18410012122004337651
13380535 76 18335982064161940290
13897977 150 18411133653771230164
14144814 61 18411138026285132571
14325111 11 18410575084694870337
14576447 43 17984969643285070487
15196674 1 18410855464581495087
15219456 202 18410008827600663951
15442244 35 18195246615921216218
15536298 74 18343021086358487318
16945 1 18122343480293197286
18186145 218 17749388135408588287
193761 8 17762618395558661923
19591789 44 16172868055345939349
200 152 18059283345188828135
20201158 50 18408885144123961803
20588541 1 18336266833362463297
20645477 70 18341045238225550287
21267235 1 18411146813625066503
21501502 16 18339924822564306089
21501925 9 18337660945635121450
221490 88 18408895031228698850
22721475 48 18410859819578009003
2334 1 18410573998036515435
23402539 116 18341037536916567807
23463225 33 18409730642563633798
23559900 14 18268422435308204354
2748010 2 18410854343452547726
3312278 4 18411704309096265289
335352 9 18122624942295290237
34934 24 18411973685160548621
5104073 3 18410856555640332803
528886 8 18411414046421203802
53812653 166 18270959158471984008
57096353 35 18339360876257678407
63268167 104 18411704287642527993
7364860 26 18342175608987528440
8809292 202 18261117356803665363
9709674 26 18411141320304054615

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.89
2.23
0.61
0.88
0.1
0
-0.73
0
-0.52
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.486

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002946: 1-Hydroxyphenanthrene

Structure for CHEM002946: 1-Hydroxyphenanthrene