56996911
  -OEChem-04162400183D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.5666    0.5687    1.2424 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    1.9709   -0.4408 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -0.7419   -0.2706 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -0.6392    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    0.4997   -0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3543    0.4697   -0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7926    1.7542    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.8096   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.9295   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -2.1430    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.4615   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.3331   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    2.6397    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    1.6608    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -1.6894   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.9421   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.1376   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.0971   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -1.9592    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -3.0057    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -2.3984   -0.0565 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  9  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  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>
56996911

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
161
236
114
225
174
105
144
234
148
249
252
253
244
187
113
98
230
119
221
235
157
92
91
21
125
61
64
103
95
43
139
94
77
248
54
57
122
220
201
59
169
117
115
67
76
219
99
124
227
180
245
138
36
69
154
167
251
226
151
229
50
228
199
111
110
82
203
189
240
207
29
83
101
177
3
191
136
7
71
53
4
70
133
140
243
121
129
186
24
238
85
149
27
233
197
2
51
163
97
20
112
210
31
142
241
208
143
231
211
12
81
152
60
90
108
62
190
172
181
123
128
6
164
38
214
34
84
232
102
120
146
104
204
41
159
175
26
80
242
126
247
196
246
88
132
109
17
86
150
18
179
55
135
171
8
212
162
155
5
216
153
130
58
47
160
56
165
107
32
93
224
73
237
194
16
39
184
42
158
19
147
37
40
168
205
206
10
89
213
239
193
250
30
96
131
44
25
118
170
182
11
87
200
52
127
116
176
75
223
202
49
156
215
22
106
33
185
63
188
35
173
15
198
218
9
145
209
66
217
192
72
46
178
74
48
68
65
79
137
23
166
13
134
222
28
78
14
100
141
183
195
45

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0365B42F00000001

> <PUBCHEM_MMFF94_ENERGY>
9.8275

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18342459222847214686
19021347 11 18266175213639279012
20645477 70 18338226172370102951
20653091 64 18413392037938325568
21040471 1 17689712391035330060
23552333 60 18202005485806480505
23552423 10 18410856598458025701
23552449 11 18261940921003352251
528862 383 18338227275648546950

> <PUBCHEM_SHAPE_MULTIPOLES>
178.1
3.95
2.05
0.8
0.8
0.63
-0.11
-2.56
0.04
-1.43
0.04
0.15
0.03
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.705

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$