1136
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.2319    1.4928   -0.2037 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    0.6737    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    0.5340    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.0889   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.1923   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.5334    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -0.6399    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -1.8976    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    1.6516    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.0683   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -2.1235   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.3103    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -0.6583    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -2.4587   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4410    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.8712    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    2.6225    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    1.3004    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 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
M  END
>  <PUBCHEM_COMPOUND_CID>
1136

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
9
1
2
5
3
8
10
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
17 0.15
18 0.4
2 -0.68
3 -0.57
4 0.18
5 -0.14
6 0.05
7 0.28
8 0.18
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000047000000009

>  <PUBCHEM_MMFF94_ENERGY>
14.0828

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340476889286961858
12524768 44 18340773619813479990
16945 1 18411140207901749981
18185500 45 18334860536457756990
19973954 147 18412547578833116840
20871998 184 18272654571058236943
21040471 1 18122351181069286893
23552423 10 18116154556884191644
23552449 1 18411979165322546918
2748010 2 18339929220632189286
29004967 10 18409735087976234490
369184 2 17821724996783429152
5084963 1 17698433339103609162
528862 383 17541651055627029376

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.21
3.34
1.93
0.66
1.76
0.02
-0.01
-0.32
0.39
-0.84
-0.02
0.06
-0.02
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
346.026

>  <PUBCHEM_SHAPE_VOLUME>
109.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
