11696
  -OEChem-10091912473D

 21 20  0     0  0  0  0  0  0999 V2000
    1.4781    2.0435   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -1.2914    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -1.7301    0.3839 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7304   -0.9845   -1.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.9595   -0.3877 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1215    0.1341    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.9495    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    0.9132   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -0.5585    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    1.4836    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    1.7951    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    0.3465    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.2970   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    0.3037   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -1.2377    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    0.1933    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.6866   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.1441   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    2.0740    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    2.6860   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -2.0461   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11696

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
7
43
31
36
22
24
5
14
16
17
3
15
42
6
44
33
32
30
25
2
23
8
39
27
37
13
35
38
10
26
18
12
28
11
4
29
34
20
19
21
9
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
2 -0.68
20 0.4
21 0.4
3 -0.52
4 -0.52
5 0.8
6 0.24
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002DB000000001

> <PUBCHEM_MMFF94_ENERGY>
26.1235

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17976264530180352025
12423570 1 13154527552542018358
13024252 1 16518782698547056906
137420 1 9798014901337833417
14993402 34 18192997023667908660
16945 1 18336841839241683297
21040471 1 18058170531440772241
5084963 1 18199466563208086401
5943 1 9189452098901071184
68250623 7 18192742078667307586

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
2.21
1.89
1.22
0.32
0.24
0.2
0.21
-0.66
-0.09
0.47
-0.04
-0.12
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.936

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$