ContaminantDB: Showing structure for CHEM007871: 1-Methylphenanthrene

13257
  -OEChem-10091909153D

27 29  0     0  0  0  0  0  0999 V2000
    0.4078   -0.5945    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.5454    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.4099    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.9080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.3987    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    1.8269    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    2.0054    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -1.8602    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.1221   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.5748   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -1.2443   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    0.0529   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    2.7261    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    3.0210    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -2.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -2.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -0.9827   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.1331   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -2.9806   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    1.2673   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.1852   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    2.1868    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -2.0852   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.2345   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  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  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13257

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 0.14
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
26 0.15
27 0.15
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000033C900000001

> <PUBCHEM_MMFF94_ENERGY>
53.2774

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15528270929100973833
10608611 8 18409444756724400277
10967382 1 18338517546470288326
10980938 120 18411138056265546450
11132069 177 18410567396766694752
11471102 20 18410288120971410717
11806522 49 18266737064149865191
12032990 46 18410862040150168419
12382932 28 18412544301482893899
13140716 1 18338518521417386899
13221675 6 18411699898075181415
13296908 3 18410576171432443983
13380535 76 18335700597854214042
13897977 150 18411133653818715924
14144814 61 18411138030564256115
14325111 11 18410575088958189121
14576447 43 17984969638968991183
15196674 1 18410855464681676391
15219456 202 18409446977164145165
15442244 35 18195528090913705658
15536298 74 18343021086369010854
15775835 57 18271529787726424198
16945 1 18122344579810086822
18186145 218 17749388135371658535
193761 8 17978228262015426788
19591789 44 16028752880186588397
200 152 18131060576683530799
20201158 50 18408603669147231691
20588541 1 18335985366922939713
20645477 70 18341327812661115223
21267235 1 18411146813609216271
21501502 16 18339644447099249249
221490 88 18409176501910474682
22721475 48 18410859819567453003
2334 1 18410573998068137954
23402539 116 18340475708065694254
23463225 33 18409729543062549038
23559900 14 18268422439587340914
2748010 2 18410855442979993262
3312278 4 18411985788362694481
335352 9 18122624946579734013
34934 24 18412255164437514325
5104073 3 18410293605465280955
528886 8 18411414050726701122
53812653 166 18271240633512004688
57096353 35 18339642351197413831
63268167 104 18411985762592877881
7364860 26 18342739590081078494
8809292 202 18261117356793109363
9709674 26 18411141320277654878

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.07
2.27
0.62
0.98
0.01
0
-0.31
0
-0.7
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.34

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007871: 1-Methylphenanthrene

Structure for CHEM007871: 1-Methylphenanthrene