3021670
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -1.3941   -1.0491    0.7163 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.6791    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.2550   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -1.8382   -0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7188   -0.7828   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -2.7552    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    0.1051   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -0.0675   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    0.7334    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    2.1102    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6101   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -2.4459   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.3101   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.1707   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -2.2223    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -3.2375   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -3.5550    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    0.6103   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.7514   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    0.0842    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.4473    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    1.3052   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.4415    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    2.4778    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    3.6920   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    2.1550   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    2.4609   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3021670

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
26
308
165
167
251
232
191
302
226
303
255
225
213
249
270
45
162
89
75
95
151
256
18
179
183
142
288
316
8
194
252
58
291
113
87
185
290
27
247
229
273
293
212
220
10
181
320
78
242
188
122
268
199
164
319
91
136
272
309
296
207
54
253
239
141
278
152
90
184
12
65
261
244
22
59
119
219
72
23
32
221
228
36
262
187
192
236
281
64
80
140
280
132
295
265
258
284
47
287
279
196
5
292
307
240
29
74
276
190
117
317
161
69
24
146
310
30
177
94
139
93
60
175
57
138
294
133
215
19
264
7
210
298
67
193
149
102
51
101
285
111
76
314
123
305
235
214
13
31
68
121
300
263
243
73
241
33
200
172
143
116
211
77
43
274
217
112
260
266
223
159
61
158
198
131
166
62
85
231
107
178
318
103
134
206
205
15
202
56
108
148
98
237
70
6
259
315
286
86
88
153
254
20
16
216
313
37
306
41
9
269
150
79
11
169
155
84
250
55
52
38
283
118
245
83
17
39
186
173
25
2
301
63
230
267
114
271
204
203
195
48
312
35
174
189
289
66
299
147
311
120
110
34
275
106
282
197
208
109
105
104
28
257
277
218
130
209
224
248
246
44
71
1
21
82
227
297
124
46
154
92
144
234
96
128
145
182
126
171
156
40
100
49
3
129
304
222
201
53
170
115
14
50
81
180
99
238
176
233
42
163
97
135
168
160
137
157
125
127

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
10 0.28
2 -0.43
3 -0.57
4 0.23
5 0.06
7 0.66
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 6 hydrophobe
1 9 hydrophobe
4 1 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
002E1B6600000134

>  <PUBCHEM_MMFF94_ENERGY>
32.3012

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.318

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17629210586732555286
16945 1 18190174577398769190
19973954 147 17906450283344094719
20511035 2 17912644910448927924
23526114 1 18411699859431687999
241688 4 17834401120469588753
2748010 2 18194120948137779797
5084963 1 17913774083110437003
66348 1 18412263909049107169

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
3.21
2.97
0.97
2.44
0.23
0.02
0.54
0.13
-0.87
-0.27
-0.02
0.01
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.518

>  <PUBCHEM_SHAPE_VOLUME>
142.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
