57070526
  -OEChem-04262403453D

 21 20  0     1  0  0  0  0  0999 V2000
    0.9047   -0.8549    1.1091 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -0.9288    1.1111 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -0.3735   -0.1849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    1.5037    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.3372   -0.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9014   -0.4186   -0.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6692   -0.4849   -0.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1470    0.4198   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.7012   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    2.5012   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    0.6445   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -1.3108   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    0.1202   -0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.8170   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    1.2414    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -2.4370   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -1.4212   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -2.2055   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    3.4043    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    2.2086   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    2.7499   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57070526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
189
156
111
154
94
55
145
180
60
68
164
166
190
165
146
182
48
121
74
147
114
149
133
73
177
142
40
174
85
157
29
168
101
4
175
106
126
52
95
151
35
144
159
152
89
131
76
32
44
188
107
67
98
72
41
79
31
153
184
45
136
109
128
122
192
25
12
3
186
127
99
171
167
65
130
161
28
46
193
162
84
176
117
51
100
47
148
139
103
97
185
81
49
37
42
92
160
80
33
137
69
64
91
19
179
82
59
158
10
141
116
39
110
62
173
61
66
87
88
77
58
181
7
102
115
150
43
20
90
54
155
124
113
172
105
134
119
170
78
57
71
129
104
53
108
120
163
83
118
125
75
143
50
178
16
18
183
187
22
5
13
63
11
112
2
93
38
96
140
132
56
30
191
34
21
17
169
6
23
138
27
24
8
86
9
14
135
70
15
123
36
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.34
10 0.28
2 -0.34
3 -0.34
4 -0.56
5 0.28
6 0.34
7 0.34
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0366D3BE00000001

> <PUBCHEM_MMFF94_ENERGY>
14.538

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18195250146352964229
12423570 1 18129124292918567542
12716758 59 18127969715905421102
12932764 1 18202289087272167438
13024252 1 17748832916316977127
14128692 85 17413024653534120543
21040471 1 17981033116172848989
23235687 12 17775015621411752436
23552449 1 18343017779086359692
29004967 10 18266467683436946202

> <PUBCHEM_SHAPE_MULTIPOLES>
178.1
3.15
2.03
0.94
2.5
1.41
0.13
-0.97
-0.39
-1.42
-0.24
-0.23
-0.3
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.99

> <PUBCHEM_SHAPE_VOLUME>
111.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$