68289
 OpenBabel05082101303D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.6267   -1.4078    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.9568    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -0.6456   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   -0.6576   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    0.6927   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.3784   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.1436   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6315   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -0.2138    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    1.1657    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.5015   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.5016    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -2.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    2.6944   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    1.8856    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252    0.1274   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68289

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
13 0.15
14 0.15
15 0.15
16 0.45
2 -0.36
3 -0.53
4 0.08
5 0.08
6 0.56
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00010AC100000001

>  <PUBCHEM_MMFF94_ENERGY>
22.9275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411407427871345537
12897270 3 18410011030908343933
16945 1 18410575119033405764
18185500 45 18339922735247182023
193761 8 17762055432889111303
21040471 1 17762338020172856224
23402655 69 18195789809948612869
23552423 10 18188778236322979670
241688 4 18264209114696903824
2748010 2 18338796693590600973
29004967 10 18334862752697733697
369184 2 18410852131533808216
5084963 1 18343582914977291426

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.47
1.55
0.59
0.26
0.25
0
-0.65
0
0.06
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.983

>  <PUBCHEM_SHAPE_VOLUME>
102.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
