12702
  -OEChem-10101915403D

 23 22  0     0  0  0  0  0  0999 V2000
    0.0000    1.4899    0.2386 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    0.4194    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    0.4193    0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -1.6993   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -1.6993   -0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1747    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.0951   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -0.0951   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -0.5011    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.5011    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603    1.0440   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.0440   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.1579    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.5605   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.8437    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -0.8436    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -0.5606   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553    0.6853   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    1.5312    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    1.8096   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    0.6854   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    1.8096   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    1.5313    0.6640 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
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
185
50
88
85
26
34
173
220
150
43
46
192
134
6
261
221
79
184
166
7
117
171
130
72
157
63
149
251
112
41
230
75
53
153
167
19
9
181
225
262
70
240
254
55
223
232
196
51
195
67
105
25
84
45
231
80
168
36
255
89
159
11
178
179
177
2
235
182
165
129
136
214
58
205
27
156
77
111
206
31
135
123
244
13
201
91
252
152
141
109
30
21
200
241
74
3
12
253
222
139
128
183
120
197
228
95
143
148
60
142
147
229
170
161
243
234
162
187
158
33
176
44
191
126
71
61
118
40
151
20
217
76
239
124
194
94
259
202
245
246
163
203
37
247
263
5
119
224
47
213
108
188
54
209
249
121
238
4
125
116
208
248
78
62
98
250
145
257
256
24
115
18
82
22
132
122
164
189
193
258
97
28
180
127
103
160
8
35
96
86
73
14
81
233
226
215
154
236
211
212
32
101
175
218
66
83
210
56
49
242
133
113
114
227
216
39
90
100
199
186
138
93
155
219
131
38
137
140
69
64
198
146
42
48
204
110
190
15
169
174
23
107
57
29
260
237
207
10
92
52
106
104
87
172
65
16
144
102
59
17
99
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.34
10 0.66
2 -0.43
3 -0.43
4 -0.57
5 -0.57
6 0.46
7 0.28
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
1 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000319E00000001

> <PUBCHEM_MMFF94_ENERGY>
8.1181

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18113618993002697452
11401426 45 18343297085273059600
12251169 10 11097860683284191969
13380535 76 18410856551166438754
14325111 11 18410571752417381683
14897335 6 18410009931576369402
14911166 2 18272932734446110173
14943859 89 17894911832334068945
14993402 34 17060336331595486037
177051 138 10592041362347179949
20645477 70 18272090426951147543
20871999 31 18270956972344296943
21119208 17 18412547613161226372
21293036 1 18343864420076769301
23402539 116 18341323444352087132
23402655 69 18271800182236371429
23559900 14 18272372010340711624
366044 4 18409165511226028435
42 15 9223236247480111836

> <PUBCHEM_SHAPE_MULTIPOLES>
216.2
8.23
1.39
0.65
0
0.28
0.01
-3.51
-1.68
0
-0.05
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.192

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$