ContaminantDB: Showing structure for CHEM010845: 4H-Cyclopenta[def]phenanthrene

9147
  -OEChem-10091910083D

25 28  0     0  0  0  0  0  0999 V2000
    0.6749   -0.0319    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.0318    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.3249    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -1.3248    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.1325    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.1326    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -1.5196   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.5197   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.3513    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.9276   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    0.9277   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.3852   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -0.3851   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.9102   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9106    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -2.5164   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -2.5164   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    3.3007   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    3.3008   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    1.7758   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    1.7759   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -0.5202   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.5201   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9147

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.29
4 -0.14
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 2 3 4 5 rings
6 1 2 6 7 10 11 rings
6 1 4 6 8 12 14 rings
6 2 5 7 9 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>
000023BB00000001

> <PUBCHEM_MMFF94_ENERGY>
61.0076

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851062081988485
10967382 1 18410575131923608391
11132069 177 18412538791055690376
11471102 20 18410288116987608319
12032990 46 18410581681733163875
12382932 28 18411978061610975616
12423570 1 14799290333784886742
13140716 1 18410855417189045315
14614273 12 18043806485691953933
15196674 1 18410855464423142084
15536298 74 18271807947394642160
16945 1 18410856555344867748
193761 8 17689998938130761031
20510252 161 18272368620894389584
20588541 1 18410858758663045132
21267235 1 18410583880756536359
21501502 16 18410857654856450050
22721475 48 18410578387493039972
22802520 49 17842008688672313422
2334 1 18410574019516477255
23402539 116 18342444933491215966
23419403 2 16042444870621855731
23463225 33 18408322176969377394
23559900 14 18270399387691030478
238 59 15660250883728066061
25 1 18045484340984618381
2748010 2 18410854364911501439
335352 9 18050567339635772685
528886 8 18411414007745444602
53812653 166 18342735264679882952
63268167 104 18411704309085696409
7364860 26 18198061593385152792
8809292 202 18261117373935990331

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.62
2.55
0.62
0
0.44
0
-0.65
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.368

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010845: 4H-Cyclopenta[def]phenanthrene

Structure for CHEM010845: 4H-Cyclopenta[def]phenanthrene