33646
  -OEChem-05231315263D

 15 14  0     0  0  0  0  0  0999 V2000
    2.9963   -0.1917   -0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -1.2475    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    0.3325    0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.6198   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    0.5647   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -0.4353    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    1.5970    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    1.5611    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    0.5650   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -1.4683    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.3410    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    2.3372    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    1.4683    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    2.0211   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -0.3093   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33646

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.4
2 -0.16
3 -0.36
4 -0.01
5 0.27
6 0.28
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000836E00000005

> <PUBCHEM_MMFF94_ENERGY>
12.1235

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17774712087551776112
139733 1 9150908186260807575
16714656 1 18338235947018920221
21040471 1 18051975818310382184
23552423 10 18259985998109005092
23552449 1 18341890766688100328
24536 1 18340189817988976284
29004967 10 18120371214167889411
5460574 1 9583522023046860782

> <PUBCHEM_SHAPE_MULTIPOLES>
122.36
3.31
1.32
0.64
2.16
0.16
0
-0.51
0.07
-1.04
0.06
0
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
217.545

> <PUBCHEM_SHAPE_VOLUME>
81.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$