61976
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.4050    1.3057   -0.0805 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    0.4206   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -1.1690   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.0687    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.0996   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -1.1493   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.4453    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -0.0216    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.0886   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.0278    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.0357   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.4483    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    0.4227    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -1.1113    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    0.3051    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61976

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
2 -0.34
3 -0.57
4 0.2
5 0.1
6 0.08
7 0.18
8 0.28
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000F21800000002

>  <PUBCHEM_MMFF94_ENERGY>
13.4571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410011069789916041
14325111 11 18412263925965134721
14390081 3 17847061060465548329
16714656 1 18410576188475059245
21040471 1 18411708668419440471
23235685 24 18412542093817105437
23402655 69 18196073458258058933
23552423 10 17899136293452335948
29004967 10 15285355128521347196
369184 2 18410284831010618152

>  <PUBCHEM_SHAPE_MULTIPOLES>
157.64
3.97
1.22
0.68
0.78
0.04
-0.02
-0.45
-0.77
-0.22
0.06
0.12
-0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
303.075

>  <PUBCHEM_SHAPE_VOLUME>
98.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
