71080
 OpenBabel05082101303D

 13 12  0  0  1  0  0  0  0  0999 V2000
    1.6185   -0.1754    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.2941   -1.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.2140   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.1079    0.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4646    1.1747    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.0284   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -0.3343    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    1.0818    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    2.0143    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    1.4372   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -2.0673   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -1.0253   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -0.0862    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71080

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
11 0.36
12 0.36
13 0.5
2 -0.57
3 -0.99
4 0.33
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 6 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000115A800000002

>  <PUBCHEM_MMFF94_ENERGY>
2.6972

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8069215226908388435
20096714 4 17677639516912217117
21040471 1 18197506121069780225
24536 1 18410579487041493767
5943 1 15183136019077826533

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.95
1.06
0.95
0.07
0.13
0.09
-0.23
-0.14
-0.62
0.06
0.41
-0.05
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
193.252

>  <PUBCHEM_SHAPE_VOLUME>
69.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
