43598
 OpenBabel05082101303D

 33 33  0  0  1  0  0  0  0  0999 V2000
    0.0906    1.5893    1.3371 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.1074    1.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4307   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    0.9379    0.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8337    1.3411   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -0.5753    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -1.3881    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -1.8103   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    2.8553   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    0.7987    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -2.7300   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.0366    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.9619   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.5870    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    0.1812   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    1.3286    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    1.0182   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    0.8747   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -0.8550   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -2.2837    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -0.9808   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.3620   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    3.3223   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    3.1009   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    3.3183   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -3.6125   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.0747   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -2.2229   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.6219   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -0.8915    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.1524    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.4645    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.0116   -2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  1  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43598

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.05
12 -0.04
13 -0.15
14 0.18
15 -0.01
2 -0.57
29 0.15
3 -0.28
33 0.15
4 0.29
6 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
5 3 10 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000AA4E00000126

>  <PUBCHEM_MMFF94_ENERGY>
28.0328

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 16039709509178480903
12138202 97 18271229531016282484
14251745 187 16820814015669621596
144361 1 17830465972495725762
14787075 74 11235146868921996576
14817 1 9967561364051632597
15207287 21 17201326630368636136
15852999 172 18050561842104163125
15881359 60 18411707551954842215
15906896 17 18114752533967726049
16945 1 18187932733414091865
20082192 1 17916597555977013080
20645476 183 17387150683826483224
23419403 2 16339436125733572675
4175511 376 16891992571751906479
430814 3 17387412333456078245
535629 181 18116729601644684687
5845 1 11643944639325824033

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.8
3.75
2.65
1.8
1.65
0.18
-0.15
0.46
0.07
-2.17
0.81
0.6
0.06
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
590.348

>  <PUBCHEM_SHAPE_VOLUME>
182.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
