22213645
 OpenBabel05082101323D

 24 23  0  0  1  0  0  0  0  0999 V2000
    1.6252    1.1798    0.9256 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.4019    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -1.8605    0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -0.5196    0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6623   -0.9331   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.5729   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -0.8913    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.7431    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    1.9362   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    0.5163   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -1.1846    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.9832   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.4024   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.0572   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.5988   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -0.2697    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    0.1612    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    1.8011    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.9931   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    1.5813   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.9217   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    1.0205   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.5434   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    0.9056   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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 11  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22213645

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
4 0.23
5 0.06
7 0.66
8 0.28
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0152F40D00000128

>  <PUBCHEM_MMFF94_ENERGY>
30.4919

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18341050808491995810
12932764 1 17749104500179145059
14993402 34 18408886196269454892
15775835 57 17968094179585861863
16945 1 18341612577371446554
19973954 147 18266179611337597921
20201158 50 18201157663562667518
207724 885 18335428928372073792
21040471 1 18411419526836429193
21130352 189 18335415747101890908
23235685 24 18340769251842295809
23552423 10 18191024701734555314
2748010 2 18268712882012329074
29004967 10 10159688123208194279
5084963 1 18411983589260187739

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
4.18
1.76
0.95
0.67
0.2
0.03
0.13
0.65
-0.2
0.01
0
0.18
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.482

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
