22383
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.3198    0.4310   -0.1701 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    1.3266    0.4526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -0.0905    0.9151 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266   -0.6749   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -0.7653   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.8714    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.5783   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.6712   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -0.6048    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -1.4733   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.7607   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.1619   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.5182   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.8473    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -0.8502    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    0.4593   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.2666   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    0.8245    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    0.7099   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.5107   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    0.1901    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838   -1.5364    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -0.3983    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22383

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
6 0.23
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000576F000000B8

>  <PUBCHEM_MMFF94_ENERGY>
-3.6749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 17967533497206413202
124424 183 12973605534369357116
12932764 1 16558454306332132530
14123238 8 18259985997992999478
18342897 14 15841554080331817402
20281407 28 17203600480544230467
20645464 45 10159700226674194577
20719005 15 18186802478768964114
21061003 4 15913320295457010673
21293036 1 17603303756250852112
22485316 2 18060135444682244239
23402539 116 16370717136711608502
23402655 69 18261390009996469932
528716 315 18410854335110526333
53428517 58 18259705618475555416

>  <PUBCHEM_SHAPE_MULTIPOLES>
196.76
9.12
1.19
0.97
3.62
0.17
0
-1.43
-0.84
-0.22
0.04
-0.48
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.276

>  <PUBCHEM_SHAPE_VOLUME>
139.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
