115056
  -OEChem-05112407293D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.4867    0.2913   -1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -1.4503    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    2.4927    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -0.5554    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.2236   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -0.1674   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.2460   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8849    1.1284    0.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1305   -1.6691    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.6567    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.7043   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -1.3605   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    0.9518   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.8865    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -1.8888   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    1.0866    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -1.8654    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -2.6146    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.4591    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    0.3606    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.7438   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.0399   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.6994   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -2.1388   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -1.8051   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -1.0479   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    1.8960    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    1.1665   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    0.6821    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -2.3906    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    3.0104    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115056

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.68
3 -0.68
30 0.4
31 0.4
5 0.28
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 6 12 13 hydrophobe
8 1 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001C17000000002

> <PUBCHEM_MMFF94_ENERGY>
51.3433

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11409385978317215674
13024252 1 17607823702819429674
137420 1 14888105756208655824
14128692 85 18411972551099733238
14817 1 16460474956812308323
16945 1 18195244648768224211
20653091 64 18130496526632964531
5084963 1 17241869060037286511
528886 8 17603872143717396071
535629 181 17627274192242363404
54276843 12 17901951833430017315
68250623 7 18058432361157949563

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
2.7
1.88
1.47
0.72
0.23
-0.03
-0.23
0.91
-0.42
-0.29
-0.14
0.11
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.841

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$