61198
  -OEChem-04232404253D

 21 20  0     0  0  0  0  0  0999 V2000
    0.0007    0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -0.6020   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -0.6018    0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    1.3712    0.0327 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5685    1.3711   -0.0327 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8361   -0.4622   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359   -0.4626    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    0.1565    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7696    0.1565    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1751   -0.7082   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.7075    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.1982    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.1986   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -1.3425   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -1.3680    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -1.3420    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -1.3675   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.8602   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    0.8146    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.8607    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    0.8150   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  4   4  -1   5  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
61198

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
13
1
10
31
27
16
47
17
34
29
28
23
33
61
49
3
25
36
39
11
21
58
8
50
2
51
37
46
6
14
52
12
22
32
57
20
44
30
26
9
43
18
41
48
60
59
56
19
24
7
55
40
45
42
5
54
15
35
53
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
2 -0.27
3 -0.27
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 1.03
9 1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor

> <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>
0000EF0E00000004

> <PUBCHEM_MMFF94_ENERGY>
29.9459

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.516

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18411421738686681250
114248 4 17703791422680299051
13533116 47 17168133500013497986
14123238 8 17966969422050675127
14251718 22 18201719574313338191
17834072 33 18201717387805563607
17834076 25 18411699889385039498
187816 3 15626225723401691239
20645477 70 17917154884151066854
20719005 15 18410573989462262182
20767249 213 18335702762359313173
23402539 116 18201714059385244501
366044 4 18407759244222770875
42788 4 18410856563934782855

> <PUBCHEM_SHAPE_MULTIPOLES>
216.49
14.36
0.98
0.54
0
0.25
0
1.6
0
0
0
0
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.971

> <PUBCHEM_SHAPE_VOLUME>
136

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$