750
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.0251   -1.1847    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    1.0844    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.0112    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.0327   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    0.0564   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -0.8431   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.9191   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.8072    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    0.8263    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -1.1511    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
750

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
10 0.5
2 -0.57
3 -0.99
4 0.33
5 0.66
8 0.36
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 5 anion

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000002EE00000002

>  <PUBCHEM_MMFF94_ENERGY>
3.9617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9726821355977602983
20096714 4 18127693716674636600
21015797 1 10086270342992167461
5943 1 14302788257423318831

>  <PUBCHEM_SHAPE_MULTIPOLES>
86.18
1.8
1
0.7
0.64
0.07
0.07
-0.04
-0.26
-0.48
-0.05
0.17
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
152.419

>  <PUBCHEM_SHAPE_VOLUME>
56.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
