60983
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -0.0717   -0.8778   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    1.1212   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    1.1659   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -0.0811   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    0.7976    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -0.8972    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -0.0776   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.0329    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.1841    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    1.8080    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.7432   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -0.7050   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    0.2778   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.2898    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.7256    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.4208    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -1.6583    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.2694    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -0.9200    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -1.5685    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -1.9461   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60983

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
5 0.06
7 0.51
8 0.51
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 6 hydrophobe

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
0000EE3700000042

>  <PUBCHEM_MMFF94_ENERGY>
12.0281

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059857280903844243
12932764 1 18201720716421152572
14325111 11 18409731780735391361
15310529 11 18335140950709485804
21040471 1 17846779645618308292
23552423 10 18187930637306423468
29004967 10 18059861661944384064
3248919 1 16950565527358441352
5084963 1 18411984706025661161

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.62
1.27
0.86
0.01
0.03
0.02
-1.01
-0.5
0.09
-0.11
-0.19
-0.11
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.64

>  <PUBCHEM_SHAPE_VOLUME>
108.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
