15837102
  -OEChem-06272508433D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.1422    0.3198   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -1.1154    0.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1280    0.6492    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.4346    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -1.8302   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    0.4214    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -0.9351   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    0.5724   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.9442    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.4083    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.7722    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.0060    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.1252    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.1470   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -2.7479    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -0.8253   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.4379    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.1399   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.1598   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    1.6484   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    2.0225   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.8277    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.5100   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    2.3476    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.6350   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    1.0072    0.6502 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  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15837102

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.14
3 -0.31
4 0.14
6 -0.25
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F1A7AE00000002

> <PUBCHEM_MMFF94_ENERGY>
70.5056

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14374038358944551227
13024252 1 15287017667459500056
137420 1 12637413120825991395
15557651 10 17605847914525279917
16945 1 18126011464010570955
21040471 1 18342454884898558216
23211744 25 17272824723174510339
23211744 41 17895183372893369613
241688 4 17117487567412600778
29004967 10 17981889648747605315
369184 2 17986956456332338128
5084963 1 17314236552987215045
528886 8 18271799099329463368
68250623 7 18187632626748146451

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.6
1.57
1.29
0.41
0.42
0.1
-1.26
0.06
0.39
0.12
-0.38
-0.03
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.975

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$