357772
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.6963    0.7843    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.9580   -0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.6620    1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    0.6870   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.3417    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.4011    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.3540    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.1128   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.0330   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    0.2578   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    1.4458   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.1577   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.7893    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.0056    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -1.2316    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.4950   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.6694   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.6820   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -1.6703    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.4701    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.3405   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
357772

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
60
83
78
86
37
47
13
77
82
79
33
65
84
2
68
55
39
20
67
42
57
8
88
15
10
93
48
73
53
41
27
45
9
44
32
40
63
29
3
6
12
38
87
36
11
46
62
16
28
31
49
23
34
80
43
35
69
89
92
14
25
21
91
52
19
71
54
81
56
64
22
70
7
18
72
26
76
51
85
58
90
61
4
75
66
5
17
30
50
24
59

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.68
21 0.4
3 -0.57
5 0.06
6 0.28
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 3 acceptor

>  <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>
0005758C0000003C

>  <PUBCHEM_MMFF94_ENERGY>
15.9312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13542464297463976293
12897270 3 17313652833025624519
14128692 85 18271803548873292991
14390081 3 11386362634391619447
15310529 11 18271524311780596901
20653085 51 16588027917829304549
21293036 1 17313105267286328790
23552333 60 17202490081016324608
29004967 10 14620797132228883673
5084963 1 17822286911813385917

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.96
1.2
0.94
0.06
0.1
0.06
-2.32
-1.24
0.21
0
-0.11
-0.07
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.892

>  <PUBCHEM_SHAPE_VOLUME>
106.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
