424
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.5927   -1.5736    0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -1.2130   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.4927    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    0.7630    1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    1.8733    0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    0.7138   -0.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6466    0.3837   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.4903    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.0358    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.9150   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -0.4441   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984    1.2328   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    1.7044    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    2.6622   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -2.3380    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.4468    0.6604 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  6  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>
424

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
12
10
13
7
8
5
6
3
11
9
2

>  <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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000001A80000000C

>  <PUBCHEM_MMFF94_ENERGY>
14.7951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.721

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18411141303213317019
21040471 1 17984159075233641301
21922407 69 18199761391174660825
24536 1 17560534948948934325
29004967 10 18041566827829799000
5084963 1 18041274486390689622

>  <PUBCHEM_SHAPE_MULTIPOLES>
156.76
2.69
1.47
0.89
0.08
0.12
-0.08
-0.62
0.58
0.18
0.1
-0.19
0.18
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
302.95

>  <PUBCHEM_SHAPE_VOLUME>
94.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
