20372966
 OpenBabel05082101323D

 37 36  0  0  1  0  0  0  0  0999 V2000
    1.1526    1.7219   -0.8090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -1.1260   -1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.5194    0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1969    0.3001    0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4047    0.2896    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -0.5336    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -0.5266    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    0.2861    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    0.3475    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -0.5509    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -0.4143   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    0.2612    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.4643    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -1.3287    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.7296    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    0.7418    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    1.1095   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -1.3366    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -1.0254   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.3542    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -0.9647   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.7610    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    1.0906   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    0.7860    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1833   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -1.3347    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -1.0581   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -0.8884   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243   -1.2215    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -1.9176   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.9941   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    1.0274   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903   -0.3891   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.7578    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    0.9300    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3691   -0.1316   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4272    1.2583   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20372966

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
201
122
207
320
216
19
327
265
301
268
325
293
56
6
76
340
195
140
296
230
303
50
261
22
125
243
57
156
95
64
231
334
34
210
200
277
47
255
247
72
237
97
91
305
175
168
96
275
62
203
163
94
180
20
209
202
317
333
68
283
254
280
273
312
30
228
193
260
259
285
316
186
225
45
84
298
205
256
289
213
3
141
276
177
295
292
9
339
271
66
307
211
182
157
306
153
245
13
89
206
35
178
8
87
42
127
331
288
198
286
326
12
194
146
27
100
196
93
81
37
166
281
16
221
164
309
262
121
15
212
332
169
71
197
304
335
1
252
270
51
152
236
264
85
330
147
44
287
28
214
38
342
204
39
300
134
279
250
167
54
224
67
290
145
29
159
232
240
249
116
274
282
319
165
131
162
176
133
217
179
229
129
234
24
33
174
75
308
267
21
119
77
297
90
49
69
313
74
215
2
161
241
36
188
105
322
83
183
246
23
172
143
11
199
120
238
318
52
98
336
239
17
189
226
128
321
315
137
109
158
92
88
338
185
299
149
233
263
58
160
124
218
123
5
302
191
103
25
60
222
294
10
135
170
118
187
104
73
82
220
278
184
4
219
14
272
328
106
142
48
78
46
208
291
70
150
155
41
190
253
108
139
227
173
7
61
63
151
55
115
337
80
314
154
31
132
284
43
86
258
18
136
244
257
65
111
242
32
341
59
329
114
248
26
310
343
235
130
181
113
192
126
311
117
223
101
324
144
269
107
102
266
112
110
138
40
53
251
79
148
171
99
323

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
3 0.28
30 0.4
31 0.18
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 2 donor
4 5 7 9 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0136DDE6000000CF

>  <PUBCHEM_MMFF94_ENERGY>
10.7893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 17847061090741231283
12091667 2 18408604765028420091
12815109 37 18187083953202323400
13533116 47 15841276948406164262
14123238 8 18413107259941892618
14251718 22 8718826488176819537
14251764 46 14477243760651710422
15048467 5 18060135470953292656
17834072 33 18188212099424528150
17834072 8 18411138038927337308
17834076 25 16845291639700429474
187816 3 16805324388384787664
20279233 1 14836411362899883813
20645477 70 18270120098262394974
20767249 213 18343020003699642242
23402539 116 15985097518414558309
23521765 1 18341894090839371459
366044 4 17704353272969514822
42788 4 18413670209900556265
4463277 17 18186801383167480684
8209 1 18342738515811655907

>  <PUBCHEM_SHAPE_MULTIPOLES>
265.51
14.76
1.12
0.77
4.18
0.45
0.1
-0.03
-1.22
-0.3
0.22
-0.03
-0.01
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.05

>  <PUBCHEM_SHAPE_VOLUME>
175.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
