8178
  -OEChem-04262420003D

 27 26  0     0  0  0  0  0  0999 V2000
   -1.1920   -0.2995   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.3764   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542    0.4111    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -0.3354    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    0.4951   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.4174   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    0.5057    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -0.3946   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.4299    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.4703   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.3818    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.1473   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    1.1366    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.0692   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.0597    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    1.1341    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    1.1715   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -1.0700    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -1.0127   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -1.0590    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.0951   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    1.1541    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    1.0819   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978    0.2855    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -1.0501    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -0.9621   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.8432    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8178

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
83
1
93
123
57
21
97
12
64
63
54
81
62
120
109
30
34
40
50
91
29
90
28
124
45
112
111
13
32
39
126
33
3
56
68
100
5
7
125
129
114
99
6
14
25
71
43
110
2
58
113
95
41
18
67
20
79
88
48
15
84
122
128
66
59
23
105
116
127
86
106
72
104
42
108
76
89
52
26
49
53
16
82
101
80
117
98
119
118
70
115
74
69
61
36
55
24
65
46
47
37
51
19
87
9
60
17
78
11
75
103
31
107
35
4
92
96
44
73
27
102
10
22
121
94
77
85
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
11 0.28
2 -0.56
27 0.4
3 -0.56
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001FF200000008

> <PUBCHEM_MMFF94_ENERGY>
19.9337

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
12815109 37 18114180839181120269
14123238 8 18410012134725514373
1420 363 18409454691099690051
17834072 33 18272087244353539421
17834076 25 18410575088958065699
187816 3 15719392832575466797
20645477 70 18270965627167875318
20719005 15 18410575084668373156
20767249 13 18260830401416555489
23402539 116 18411414021068118597
366044 4 18334013899841403651
42788 4 18410575088984517413
8209 1 18409166614562884732

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
14.46
0.76
0.58
0.44
0.01
0
-1.1
-0.12
0
0
0.02
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.102

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$