6552009
  -OEChem-10261502533D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.5806   -0.3364   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.6919    0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -0.0345   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    1.3596   -0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2656   -0.3099   -0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4204    0.1536    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    1.1229   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.5703    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -2.1805    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -0.5519   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.1013    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    2.1787   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.9705   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.1795    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.1188    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.8618   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    1.1760   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    2.2753    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.9535    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.4169    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.5364    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.7545   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.0764   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.5754   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.5679   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.5421    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.2121    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -1.1239    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.2482    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6552009

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0063F9C900000001

> <PUBCHEM_MMFF94_ENERGY>
54.8504

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16836028013697246501
12423570 1 9716868306139911586
13024252 1 14418145036301986128
137420 1 16826917743943982048
16945 1 17915999391544488108
21040471 1 17971462155479313117
241688 4 17842861944007304080
29004967 10 17418088845014115358
369184 2 18338784633781278768
5084963 1 17766520867389597477
68250623 7 15032210082386118548

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.16
1.66
1.5
0.11
0.34
0.03
0.27
0.36
-0.15
-0.31
0.16
-0.15
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.071

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
