11340
  -OEChem-10241502573D

 20 20  0     0  0  0  0  0  0999 V2000
    2.3641   -0.7416    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    0.2125    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.9806   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    1.4243    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.9616   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.2924   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    0.2217    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.4430    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    0.2501    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    1.4245   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    2.3686    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -1.8818   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -2.2693   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -2.5802    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -3.0922   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    2.3860    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    0.2649   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    2.1504    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.8849   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    1.0888   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11340

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
2
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 0.15
12 0.15
16 0.15
17 0.15
2 0.09
3 -0.14
4 -0.15
5 -0.15
6 0.14
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002C4C00000003

> <PUBCHEM_MMFF94_ENERGY>
29.4725

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18269849773009644108
14325111 11 18410575084700268517
16945 1 18266180526318567271
18185500 45 17976819010373603022
193761 8 17907299849508491397
20871998 184 17984992753950085078
21040471 1 18412542136866855784
23552423 10 18337111155145061743
241688 4 17113541411347744674
2748010 2 18410857684952902261
29004967 10 15719387347770211604
369184 2 16226036842545581328
5084963 1 18130507439997105618
66348 1 18123187067572811761

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.36
2.03
0.66
0.73
0.63
0.01
-0.92
0.06
0.02
0.11
0.08
-0.01
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.867

> <PUBCHEM_SHAPE_VOLUME>
115.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$