12217
  -OEChem-04262419563D

 26 25  0     0  0  0  0  0  0999 V2000
    0.9729    0.4639    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -1.3940   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.3335    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.5032    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.5524   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -0.3720    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -0.2774   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    0.8428   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -0.1810   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.1957   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.9718    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.9978   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    1.1598    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.1690   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    1.2019    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    1.2036   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -1.0088   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.0068    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457   -0.9135   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924   -0.9192    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.3761   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    1.4584   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    1.4788    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -0.4440   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.9611   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -0.4255    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12217

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
269
115
203
264
14
176
221
71
218
31
210
208
11
284
12
265
224
116
52
219
132
164
121
2
109
239
79
65
137
175
105
228
120
161
278
215
252
49
270
242
250
9
46
114
166
72
280
4
74
232
282
59
15
178
251
108
276
60
82
226
279
126
258
150
129
93
256
7
193
199
130
271
168
213
192
26
135
275
125
76
201
254
33
143
119
216
3
197
225
204
6
73
41
61
139
249
237
194
286
181
124
244
170
229
172
281
107
185
36
63
222
167
83
238
5
21
266
104
179
205
17
230
97
195
274
142
223
136
38
233
189
202
183
160
235
122
84
43
90
56
155
187
273
101
240
128
131
99
234
40
247
89
103
27
245
162
96
10
64
44
171
285
211
32
209
141
263
196
86
37
177
127
29
248
53
51
145
57
95
81
25
69
110
20
118
22
85
191
184
241
30
253
70
227
35
8
154
18
272
200
212
206
257
28
207
75
91
144
117
87
268
214
182
231
246
156
149
243
277
106
23
134
174
148
13
58
55
123
140
45
169
283
163
77
42
47
259
186
66
262
112
50
98
158
159
24
62
113
34
39
267
48
94
173
180
157
68
138
151
152
67
147
153
100
217
236
16
88
255
261
102
188
54
220
146
78
19
92
198
133
80
190
111
260
165

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.28
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002FB900000001

> <PUBCHEM_MMFF94_ENERGY>
0.2608

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18335421270350439337
114248 4 18410292523481635585
12932764 1 16988265504652542649
14123238 8 18113336422993897197
14325111 11 18410856538486745451
17834072 33 18271804674508204541
17834076 25 18334013899640521108
20279233 1 17821737125850350523
20645477 70 18339360755993916590
20719005 15 18410856568245593889
22485316 2 18409164407482626359
23402539 116 12468633958915632835
23402655 69 18341608183926039733
366044 4 18408322202533907746
42788 4 18410855468818459597
449060 50 18408042930927842653

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
10.57
0.94
0.6
4.33
0.13
0
-0.54
-0.15
-0.38
0
0.03
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.721

> <PUBCHEM_SHAPE_VOLUME>
125.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$