9833996
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
    3.5035    0.1841    0.6185 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -0.6185    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    1.5359   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.2533    0.3148 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9200    0.9969    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -1.2460   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    0.7061   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.0400   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.2653    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.7397    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    1.6980    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4952   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.0314   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -0.7537   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -1.7917   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.9157   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -2.1073    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    0.9473    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -0.7994    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -0.1426    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.7264    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 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 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>
9833996

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
18 0.18
2 -0.43
3 -0.57
4 0.23
5 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00960E0C00000038

>  <PUBCHEM_MMFF94_ENERGY>
19.2457

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410003360307788880
12932764 1 18201990037104535306
20201158 50 18411696590818650579
20645464 45 18130786728882987234
20711978 78 17202773579070247126
20871998 22 18337684060975138883
21040471 1 17829606158608224988
21061003 4 18060133258676032600
23235685 24 17847057800775222666
23552423 10 18042129773477898390
2748010 2 18267585693583792390
29004967 10 18273495663167164770

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
4.89
1.33
0.86
0.88
0.06
0.04
-0.53
1.5
-0.15
-0.32
0.02
-0.04
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.398

>  <PUBCHEM_SHAPE_VOLUME>
116.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
