2723789
 OpenBabel05082101313D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.4580   -1.1984    0.1114 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -0.0564   -0.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.2427    0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.3881    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.1094   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.5334   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.6629    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -0.8348   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.5820    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    2.1824    0.0208 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2723789

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.38
10 0.37
2 -0.42
3 -0.73
4 -0.8
5 0.5
6 0.37
7 0.36
8 0.36
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00298FCD00000003

>  <PUBCHEM_MMFF94_ENERGY>
23.1694

>  <PUBCHEM_FEATURE_SELFOVERLAP>
21.839

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9582933788357399222
20096714 4 18057608878435735273
21015797 1 8644005889689380878
29004967 10 18337110064397403042
5943 1 12517921079042318996

>  <PUBCHEM_SHAPE_MULTIPOLES>
91.8
2.05
1.27
0.66
0.42
0.43
0.01
-0.85
-0.21
-0.42
-0.1
0.01
-0.05
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
152.593

>  <PUBCHEM_SHAPE_VOLUME>
64.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
