14223
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.7451   -0.8729    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1929   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.8644   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.0881    0.5546 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    1.2016    0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -0.4770   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445   -0.9519    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -0.1496   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.3336    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -1.5668   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.0435   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -1.9722    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -1.0481    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -0.5063   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.9015   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.0209    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.6225    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -0.6933    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.7196   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14223

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
60
42
54
61
4
75
33
74
59
48
15
28
62
5
38
35
77
67
27
79
10
30
45
22
64
41
76
16
73
11
52
14
68
18
20
57
65
39
56
55
31
2
66
12
78
43
23
63
72
37
51
21
69
44
70
49
13
26
32
3
71
47
36
50
8
25
6
29
46
9
19
17
7
24
34
40
58

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
18 0.4
19 0.4
2 -0.68
3 -0.16
4 -0.36
5 -0.01
6 0.27
7 0.27
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000378F0000003C

>  <PUBCHEM_MMFF94_ENERGY>
30.152

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16515680039704976759
137420 1 10790405702592196897
14390081 3 12829477139253508319
16714656 1 18202279178107356447
20653085 51 16009315279691387702
20711978 78 14979677624745795342
21040471 1 17550658916312054320
23552423 10 18044654187666581074
29004967 10 18412818109879885555
5084963 1 17240478070644001474

>  <PUBCHEM_SHAPE_MULTIPOLES>
157.65
3.36
1.26
0.98
0.35
0.61
0.16
-1.01
0.38
0.24
-0.2
-0.24
-0.09
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
292.088

>  <PUBCHEM_SHAPE_VOLUME>
100

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
