176442
  -OEChem-10101914553D

 20 21  0     1  0  0  0  0  0999 V2000
    1.5481   -0.2636    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.9261   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.3652   -0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    0.1462    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.9528   -0.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3517   -0.4860   -0.7926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012    1.0683    0.4009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7346    0.4145   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -0.2249    1.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -1.1683   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    1.7190   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.7263   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.4734    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.2372   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    0.6895   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -0.4720   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    0.5945    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -1.1054    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.4606    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.7514   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176442

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.72
11 0.1
12 0.1
2 -0.68
20 0.4
3 -0.57
4 -0.19
5 -0.19
6 -0.1
7 0.65
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
3 4 8 9 hydrophobe
6 1 4 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0002B13A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.7565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11146196725990177332
13024252 1 15072241325158300228
137420 1 13429102788903575005
16945 1 18338794520490110349
21040471 1 18124021592751246892
21922407 69 17988937664526666203
23211744 41 17677591168839873533
241688 4 17618497684086278921
29004967 10 18265894666122374635
5084963 1 18060136586906207092

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
2.62
1.74
1.01
1.19
0.37
0.29
-0.52
-0.08
-1.32
-0.21
0.43
0.06
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.59

> <PUBCHEM_SHAPE_VOLUME>
108.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$