83887
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
    2.7861    0.1379    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -0.1011    0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    1.4536   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.1305   -0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.5100   -1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -0.9491    0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7373   -0.7200    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    0.3430    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.2153    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.6347    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.2785    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -1.6835    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -2.3804   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -1.7573   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    0.9753    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    0.4910   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83887

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
6
2
11
10
4
5
3
7
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000147AF0000000C

>  <PUBCHEM_MMFF94_ENERGY>
17.3533

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.779

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18337107968368752128
21040471 1 18338236075952075368
23235685 24 18342174470620631112
24536 1 17913759531882206707
29004967 10 18272374126725633315
5084963 1 18408600391876116984

>  <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.05
1.31
0.83
0.41
0.02
0.07
0.4
-0.24
-0.2
0.23
0.02
-0.22
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
303.63

>  <PUBCHEM_SHAPE_VOLUME>
93.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
