5352972
  -OEChem-09042109053D

 21 20  0     0  0  0  0  0  0999 V2000
    2.1251   -0.5895    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.0687   -0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    0.6199    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.5958   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.6274   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -0.5933    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    0.5820    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.6004    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.7197    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    1.5407   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    0.6292    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.5192   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -0.6054   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.6847   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -1.4705   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.6199    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    0.3011   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    0.5326    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.6676   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    1.4704    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -1.6754    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352972

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
14 0.15
18 0.15
2 -0.57
21 0.06
3 0.14
5 -0.29
7 -0.29
8 0.42
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051AE0C00000001

> <PUBCHEM_MMFF94_ENERGY>
2.4996

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11241969278447987965
114248 4 16370446674310560851
12932764 1 16128077958871729548
14252887 29 17346324790711393382
14390081 3 10665227034114591693
177051 138 18131631196804918767
18342897 14 10807929371429593074
20645477 70 15574986222420581826
21119208 17 16660362584528773247
21293036 1 16153426155730776337
22485316 2 18411694383426811631
42 15 14979962462307365109

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.57
0.95
0.7
0.67
0
0
2.84
-0.6
0.12
0.02
-0.04
-0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.89

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$