SynCED: Showing structure for CHEM008369: Benzo(b)fluorene

9201
  -OEChem-10091909283D

29 32  0     0  0  0  0  0  0999 V2000
   -0.1482   -1.1370    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.9307    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.2459    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -0.8294    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    0.4379    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.6211    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    1.1650    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -0.7031    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.6981    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121    1.5960    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -0.9570   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.1462   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    1.5968    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    1.4744   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    0.2106   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.2337   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.1336   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -2.5393    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -2.5398   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -2.6924   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    2.2311    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    2.5784    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -1.9312   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.2100   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    2.6708    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    2.3691   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    0.1437   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -0.5916   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627    1.8419   -0.0009 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  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  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
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9201

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.29
20 0.15
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
4 -0.14
6 -0.15
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 2 3 4 5 rings
6 1 3 6 7 8 9 rings
6 4 5 10 11 14 15 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000023F100000001

> <PUBCHEM_MMFF94_ENERGY>
59.9177

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341039766046896111
10411042 1 16681193150757090214
10608611 8 18411134753309212224
10616163 171 18340207500137771142
10646746 165 18411139125738783484
10967382 1 18410575058930198400
11132069 177 18410570695254066224
11471102 20 18411417302343998214
12107183 9 17761491387497484168
12403259 415 18411414012077926161
12403814 3 17822006502120446717
13140716 1 18409441510156236826
13380535 76 18411139134202364335
13675066 3 18335423495032696546
138480 1 17690280413103067398
14897335 6 18411418418676870454
15196674 1 18410855460128161794
15375358 24 18342176669833901078
15442244 35 18194682570904115242
15536298 74 18341895182088125142
16945 1 18266741478969914023
17802600 8 18410852165951750665
18186145 218 18335700507548962220
18522853 276 18413388734971467745
200 152 17989201556081223119
20510252 161 18343867697379747449
20645477 70 18271246032354669014
21267235 1 18410583885056693962
23402539 116 18343575253135495653
23402655 69 18343300353321224317
23463225 33 18408040706403704596
23559900 14 18271525304450850454
3004659 81 18261963947552563302
335352 9 18338797789202972030
3545911 37 18410858762973921148
4214541 1 18410856551155583877
474 4 17386573612479847100
495365 180 17417519307229669792
4990 188 18059583472818108756
5104073 3 18410012134720240563
69090 78 18341891904843650431
7364860 26 18268430135900021790
77779 3 18410294709203290272
9709674 26 18412550924312512446
9981440 41 17180531897813502152

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
9.03
1.9
0.62
0.49
0.08
0
-1.85
0.01
-0.16
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.598

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM008369: Benzo(b)fluorene

Structure for CHEM008369: Benzo(b)fluorene