5356785
  -OEChem-04252408153D

 26 27  0     0  0  0  0  0  0999 V2000
    1.5221   -0.7930   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.8076    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -1.9971   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.9965    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -0.5870    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.5856   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.1094   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.1101    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.5525    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.5542   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    1.2488   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    1.2498    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.4703   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.4718    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -2.9473   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -2.9490    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.2944    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.2912   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -0.0519   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.0486    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.7251    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.7273   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    1.9620   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.9629    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    2.3572   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.3590    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5356785

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.03
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
2 0.03
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.18
4 -0.18
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051BCF100000002

> <PUBCHEM_MMFF94_ENERGY>
44.7437

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 9439407917007403360
10871710 139 14462817334692371664
11640471 11 18410570686616645764
12162725 195 18410849966865035687
12491281 212 18262242230566297240
13299463 15 14620799292481382631
13618510 140 18408610257484742964
13693222 7 18410584984562709191
13764800 53 18339941401407308755
15276787 5 15719665485451740789
15775835 57 18410575084663338756
16945 1 18410581681733079426
18186145 218 18341334379576108519
18981168 100 18194712364828626759
192875 21 18339623616513495749
19766037 51 11239994581345083037
20361792 2 9367342600618329411
20442098 301 11602831202234113849
20510252 161 18051137183180885642
21524375 3 18410572885645513859
21713013 43 13973961025946543885
22802520 49 17487366835229264334
230 275 18340494378325264602
23402539 116 17988347278016274398
23557571 272 17274535550583200023
23559900 14 18059867186295953428
305870 269 18409167679989438042
474 4 18335139739760855921
5262128 65 16343713161340950864
568465 68 14779538002808651744
7364860 26 17914617163657971582
74978 22 18334864934826209926
94968 8 10591744498645306429

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
5.73
1.9
1.22
0
0.48
0
-2.84
0
0
0
0
-0.27
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.191

> <PUBCHEM_SHAPE_VOLUME>
147.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$