1123
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.8151   -0.1168    0.1151 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    0.2082   -0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.5026   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.4231    1.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -0.6547   -0.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    0.9220   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    0.7208    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.9590   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    0.6796   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    0.9671    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.3936   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.7462    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -1.2850    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.1761   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1123

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
12 0.36
13 0.36
14 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.99
6 0.11
7 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 1 2 3 4 anion

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000046300000003

>  <PUBCHEM_MMFF94_ENERGY>
2.3719

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8449575769684334896
16714656 1 18335432308284495510
21040471 1 18193550073975069581
24536 1 18042956576162385797
29004967 10 17968113992233237465
5943 1 11121900216598550986

>  <PUBCHEM_SHAPE_MULTIPOLES>
125.32
2.52
1.14
0.97
0.77
0.26
0.25
0
-0.15
0.14
-0.13
-0.47
-0.14
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
216.925

>  <PUBCHEM_SHAPE_VOLUME>
83.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
