13853
  -OEChem-10101915403D

 16 16  0     1  0  0  0  0  0999 V2000
   -2.0493   -0.5509   -0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -0.1000    0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7615    0.8533   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -0.5777   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.4199    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.0445   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.1061    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    1.5087    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    1.2672   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.7388   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -1.5480    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.5560    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    1.4006   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -1.0088    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1521   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    0.6825   -0.0674 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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13853

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
1
8
7
9
11
3
12
4
5
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.05
3 -0.05
4 0.09
7 0.1
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000361D00000002

> <PUBCHEM_MMFF94_ENERGY>
2.4728

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18260546710173468658
14390081 3 18260546740528597884
16714656 1 18410575106143196693
20096714 4 18333167262812833216
29004967 10 8070027787491793844
5460574 1 8862947173467916354

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.66
0.86
0.7
1.62
0.06
0.03
0.25
-0.49
-0.22
-0.03
0.01
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
212.033

> <PUBCHEM_SHAPE_VOLUME>
77.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$