7913
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3219   -1.2133    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.7480    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.7095   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.8687    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.2531   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.0108   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.1294    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.7245   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    1.8764   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    0.5127    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -1.7870   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -1.8013   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7913

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.37
11 0.37
12 0.37
2 -0.57
3 -0.49
4 -0.8
5 -0.8
6 0.69
7 0.69
8 0.37
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00001EE900000002

>  <PUBCHEM_MMFF94_ENERGY>
16.65

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.472

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18201434809075421200
20096714 4 18410575067483216241
21040471 1 18410856555350116513
24536 1 18339066151222423978
29004967 10 17749117676901614217
5460574 1 9223231845054256801

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.38
2.88
1.18
0.54
0.01
0.31
0
-0.63
0
-0.03
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
222.091

>  <PUBCHEM_SHAPE_VOLUME>
71.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
