57311396
  -OEChem-04242419243D

 21 20  0     1  0  0  0  0  0999 V2000
    1.8672    0.0885    0.9733 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -2.0395    0.5662 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.2978    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.1085   -0.7228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5425    0.5668   -0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3203   -1.6280   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    2.0788   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.1506   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    0.5935    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    0.2440   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.2937   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -2.1096   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.9888   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.3859    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    2.5186   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.4965    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.7723   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618   -0.8894   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -0.0093    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    1.6350    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    0.5014    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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>
57311396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
60
88
70
49
83
21
90
89
48
84
50
56
30
41
8
34
86
39
37
72
20
79
82
55
47
61
85
66
4
5
52
65
75
54
38
9
22
32
46
62
12
87
25
64
57
53
1
73
3
35
29
69
24
77
28
67
74
44
27
33
14
26
71
31
63
45
7
36
40
13
19
81
10
51
80
17
68
18
6
43
15
16
78
76
42
11
23
58
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.34
2 -0.34
3 -0.56
4 0.28
5 0.34
6 0.34
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>
2

> <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>
036A80A400000002

> <PUBCHEM_MMFF94_ENERGY>
10.0741

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17346598565123050105
20653091 64 18125455115442943827
21040471 1 18199186367952275308
23235685 24 18342461473262631532
23552449 11 18192430775527860931
29004967 10 18189336775402821833
5084963 1 18202565111265466517

> <PUBCHEM_SHAPE_MULTIPOLES>
164.8
3.27
1.88
0.88
2.92
0.39
0.03
-1.55
0.58
-0.91
0
-0.09
0.12
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
301.75

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$