2244
 OpenBabel09021316243D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2333    0.5540    0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.7148   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.1843    0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.8105   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.6088    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.5515    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    1.8464    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.4741   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.9238    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    0.7636   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.8536    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    0.6715   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    0.5996    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    2.7545    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -1.3605   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    2.8872    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.8238   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.4184    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.6969   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.3659    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -3.5916   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2244

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
3
15
17
13
5
16
7
14
9
8
4
18
6
12
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 0.63
12 0.66
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.65
21 0.5
3 -0.57
4 -0.57
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 11 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000008C400000001

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
