144752188
  -OEChem-06282409283D

 17 16  0     0  0  0  0  0  0999 V2000
    3.0808   -0.2997   -0.6697 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    1.0537    0.8001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    1.2678   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   -0.3708    0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.1108   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.6940    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -1.0270   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    0.1809   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    0.8737    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.0572   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -0.8441    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -1.6730   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -1.2433    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -1.9851   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -1.2685    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    0.1091    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.0928    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 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>
144752188

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.23
15 0.37
16 0.37
17 0.18
2 -0.18
3 -0.57
4 -0.8
6 0.06
7 0.23
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 donor

> <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>
08A0BE3C00000002

> <PUBCHEM_MMFF94_ENERGY>
-0.0655

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17967255307789987237
12932764 1 18413108338184659150
14325111 11 18261676982467950790
14390081 3 18411417297917207524
170605 34 18273212028191273306
177051 138 13695584455907000336
18342897 55 16845567643337198028
20765181 27 18411412912855864108
21293036 1 16988840609563787238
3248919 1 16877950420785256226
5460574 1 11095878242154720751

> <PUBCHEM_SHAPE_MULTIPOLES>
161.48
6.35
1.17
0.84
0.55
0.18
-0.02
1.55
0.58
0.57
0.02
0.2
0.08
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.479

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
