54067296
  -OEChem-05042405353D

 20 19  0     1  0  0  0  0  0999 V2000
   -1.1966    1.8294    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.3496   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.4591   -1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -1.4316    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.4297    0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    0.4313    0.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4035    0.6229   -0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0060    0.1426   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.0334   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.0219    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.0815    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    1.7105    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    0.1661   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    0.4799    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    0.3544    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    0.1743    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.0560    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.8757   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.5822    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -1.7981    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54067296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
44
113
50
94
20
36
100
39
115
73
58
6
60
114
117
35
122
15
102
106
49
77
95
21
93
32
22
123
7
61
91
119
104
37
68
42
81
96
92
12
25
111
112
24
57
74
18
41
29
47
51
11
98
76
120
4
83
101
23
85
62
65
78
56
45
84
55
8
80
99
34
105
30
10
64
9
116
2
109
17
46
14
89
108
69
26
87
82
33
31
72
97
107
38
90
59
52
16
70
75
43
5
40
110
28
53
54
79
19
121
67
118
48
86
66
3
63
27
13
88
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.57
4 -0.68
5 -0.68
6 0.34
7 0.34
8 0.45
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0339006000000001

> <PUBCHEM_MMFF94_ENERGY>
7.4622

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17775004643485919155
12423570 1 9071876493289938700
12932764 1 18187651322988536525
21040471 1 17698455329431571481
21922407 69 18187656790239272344
23235685 24 15338825512951596530
23235687 12 17096070450760493795
23552333 60 17821722875080115080
23552423 10 17822006476076394715
29004967 10 15213311832287311308
5084963 1 16917077645755386620

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.6
1.28
1.22
0.71
0.01
0.25
-0.91
-0.43
0.35
-0.36
-0.58
-0.07
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.779

> <PUBCHEM_SHAPE_VOLUME>
109.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$