13204
  -OEChem-06042102343D

 18 18  0     1  0  0  0  0  0999 V2000
   -0.0483   -1.0208   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -1.1091   -0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.1277   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.2412    0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2064    1.7966   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.9406    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -1.0161    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -0.4778    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.7733    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.0198   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.1400    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    2.7702    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    2.0018   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    0.9309    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    1.3523    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -1.2029   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -1.9970    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -0.4766    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  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  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
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13204

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
6 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000339400000002

> <PUBCHEM_MMFF94_ENERGY>
10.0566

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11209879503241991321
16714656 1 18120943793348434332
18185500 45 17982447401853778551
21040471 1 17113538671232722417
23552423 10 18187653440396876878
241688 4 18408886200527713353
29004967 10 18263362658442127299

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.64
1.7
0.67
0.82
0.45
-0.03
-1.09
-0.01
-0.32
0.17
-0.02
0.06
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.071

> <PUBCHEM_SHAPE_VOLUME>
92

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
