54289557
  -OEChem-12282220153D

 25 24  0     1  0  0  0  0  0999 V2000
    0.2786   -0.0776    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.3817   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -0.2429    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.5878   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    0.4075   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    0.6517   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.1223    0.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9585    0.6239    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -0.4464    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -0.3832    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.2477   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778    0.7082   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.5795    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    0.5592   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    1.3952    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.7728   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.6404    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.3249    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.7708   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.6005    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.0456    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -0.5932    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    0.0390   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.4297   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -1.8720   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54289557

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.68
25 0.4
4 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
033C649500000001

> <PUBCHEM_MMFF94_ENERGY>
6.7935

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412262843702006401
12932764 1 16988548087788928904
14123238 8 18187364354653507301
14325111 11 18410855438827457089
177051 138 18343866593361993071
17834076 25 18272371992248284344
18342897 14 17418379095078601385
190213 19 18113618984639564237
20279233 1 17894636954311190986
20645477 70 18340767035660731550
20719005 15 18334575754377268960
21293036 1 17530964691684187497
22485316 2 18411978066222492775
23402539 116 12468630664533272531
449060 50 18340768234024834356

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.7
0.94
0.64
3.67
0.16
0
0.55
0.12
-0.45
-0.08
-0.01
0
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.099

> <PUBCHEM_SHAPE_VOLUME>
114.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$