14286
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3048   -1.1742    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -1.2063    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -0.0157    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    1.2113    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -0.0818   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    1.2168    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    1.1988   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    0.0122   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -1.1612   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    2.1596    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    2.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.7814    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    1.7813   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.9375   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.0076   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -2.1273   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14286

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.4
4 -0.15
5 0.42
6 -0.15
7 0.06
8 -0.15
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
000037CE00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266451195052163889
12897270 3 18339363075449822996
14325111 11 18410575063325632837
14390081 3 18342455988737068096
16945 1 18266459986908292709
19973954 147 18411703166598210056
21040471 1 18338516335342388289
23552423 10 18333170565753570494
2748010 2 18410575080405054557
29004967 10 18261397813772438785
369184 2 18410572885777018945
5084963 1 18272084933655748985

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.64
1.51
0.6
0.99
0.02
0
0.18
0
0
0
-0.02
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.836

>  <PUBCHEM_SHAPE_VOLUME>
99.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
