21900456
  -OEChem-10101915483D

 28 27  0     1  0  0  0  0  0999 V2000
   -1.6118    0.3104    1.3338 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -1.1717   -1.1074 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    3.0285   -0.4008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135   -1.1129   -0.5400 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    0.1238    0.9260 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.3720    0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2875   -1.0473   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    1.3311   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.3135    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -0.5298    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -0.4764    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.5143   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.7761    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -1.4799   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -1.7134    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.9762   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.4247   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.2865   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    0.3857   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.1576    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.4929    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.4801    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361   -1.1839    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    0.1255   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.5223   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    3.5598   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.0699   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    1.3484    1.0102 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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21900456

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
254
29
281
21
319
5
212
325
251
78
14
268
221
257
155
130
75
283
170
49
233
121
26
52
87
263
33
194
140
34
275
294
71
165
264
196
297
230
18
250
132
226
54
309
249
23
168
191
167
73
13
171
85
279
20
293
37
245
206
107
163
176
8
274
66
40
62
108
334
12
142
215
326
44
328
185
190
30
336
2
129
277
310
270
65
100
24
248
299
216
307
47
210
175
244
241
15
266
308
214
45
184
256
42
145
298
19
305
290
43
211
255
137
1
177
260
189
227
115
67
246
122
261
313
205
237
28
69
104
3
76
225
296
10
285
133
58
180
135
117
243
200
267
127
96
103
57
59
187
124
149
320
70
136
123
53
92
111
64
258
289
174
46
222
9
188
99
60
126
223
80
173
97
16
217
25
178
213
164
158
22
315
166
93
139
169
61
32
312
238
118
50
95
131
146
273
27
11
224
327
239
282
143
272
193
300
36
98
82
333
144
179
112
295
324
48
208
84
114
302
106
247
88
105
322
265
110
314
154
68
17
63
284
116
153
280
287
90
231
94
101
311
41
278
192
51
119
209
199
228
303
156
318
232
229
6
271
148
77
330
38
240
316
235
262
304
141
204
125
120
159
269
83
186
288
7
219
160
323
86
172
291
198
91
292
183
203
335
79
202
252
234
72
182
317
74
89
332
161
242
181
151
138
152
207
150
331
134
201
39
197
113
81
301
236
56
259
329
195
162
35
55
109
102
31
286
218
128
321
276
253
157
220
306
147

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.23
11 0.23
12 0.23
2 -0.46
26 0.18
27 0.18
28 0.18
3 -0.41
4 -0.41
5 -0.41
6 0.23
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 9 hydrophobe
3 2 7 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
014E2CA800000004

> <PUBCHEM_MMFF94_ENERGY>
25.0094

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114474396507496474
10465860 250 17821733848663540579
10922049 32 9583516512551241445
11132069 177 18272938223815267102
11806522 49 18131635603694838395
12815109 37 18259984877080544195
167882 2 17973166415472063837
17834072 14 18187369821999325189
17834072 33 16630240389506687851
17834072 8 12324237269565975690
187816 3 17458064863223347331
200 152 17603303743592933418
20621476 66 9007057988998695646
20671657 53 18409736175188379917
20711985 327 18340216249418234413
22079108 93 16773506755117694634
23218964 4 12612745817880378146
23402539 116 18334855000571966583
23532345 42 18411708694236795046
23557571 272 18338809905221272500
23559900 14 16226335910367557164
347723 3 15430032145796249229
449060 50 17275389793676617286
621550 34 18059575750598987238
68521 5 18261112928903366781
81228 2 17899722084015736297
9882013 296 18273218569146935738

> <PUBCHEM_SHAPE_MULTIPOLES>
266.2
10.74
2.04
1.17
3.25
2.26
0.11
-4.77
1.75
-0.91
-0.7
0.06
0.03
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.819

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$