10026
  -OEChem-04182414513D

 19 18  0     0  0  0  0  0  0999 V2000
    1.8668    0.3630    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    0.2503   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.4759   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.3753    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.4408    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.5304   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.4544    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -0.2789   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.0109    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -1.0417   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.0990    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.1040   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.1823    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    1.1788   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0957   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.0896    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.9167   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -0.9171    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    0.3885   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  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  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10026

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.09
2 -0.3
3 0.12
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000272A00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2528

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410293609696930753
12932764 1 15625647320208322659
14325111 11 18410855434427040235
20719005 15 18410575088973928931
5460574 1 9151172056588539089

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
7.95
0.75
0.58
1.7
0
0
0.08
0.14
-0.14
0
-0.12
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
255.195

> <PUBCHEM_SHAPE_VOLUME>
99.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$