5641
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.2224    0.1097   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    0.9936    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.2584    0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.6296   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.5141    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    0.0396   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    1.3840    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    1.1185   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -0.1562    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -1.2755   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -1.0069    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.0149   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -1.5012    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5641

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
12 0.37
13 0.37
2 -0.57
3 -0.8
4 0.28
6 0.78

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000160900000005

>  <PUBCHEM_MMFF94_ENERGY>
12.7631

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 13182741424843216293
20096714 4 17346032384853036208
24536 1 17894348878091020013
29004967 10 18269553845267600258
5943 1 16891789793376603468

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.76
2.53
1.07
0.74
0.84
0.15
-0.03
0.29
0.45
-0.29
0.08
0.05
-0.04
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
190.797

>  <PUBCHEM_SHAPE_VOLUME>
69.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
