2551
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.0089   -0.6136    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.3181   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    0.0984    0.1006 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.4262    0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.1751   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    0.4514    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -0.1189    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    1.2364   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -0.9640   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.1935    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.4174   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.9713    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -0.4542    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    1.0398    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.1244    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.3971   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.8111    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.9219    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.9185   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.5157   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    2.0979   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.2406   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -1.9156   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -1.3595    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.0297    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  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 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
2551

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.78
2 -0.57
24 0.37
25 0.37
3 -1.01
4 -0.8
5 0.5
6 0.5
7 0.5
8 0.5
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000009F70000000B

>  <PUBCHEM_MMFF94_ENERGY>
45.9227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335987557910220179
11062470 55 12967130514524879762
14390081 3 17775566425086871355
15775835 57 17846495954390961047
19973954 147 18336272228036799893
20653085 51 17830479497865043740
21028194 46 18343582957890079979
21040471 1 18131068272616240974
23235685 24 16917066672135037874
29004967 10 17895187779999183882
5084963 1 18412265034172198739

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.09
4.32
1.23
1.05
1.26
0.05
0.03
-0.4
0.69
-0.06
-0.29
-0.29
-0.2
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
340.588

>  <PUBCHEM_SHAPE_VOLUME>
117.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
