229377
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -1.7228   -0.3639   -0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.6366    1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.5517    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.3390   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.1262   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.8905    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -2.0439   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    1.8026    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -1.3457    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.3708    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    1.4167   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    2.2484    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.0354    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.3732    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.3034   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -1.6971   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.2355   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.1695   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.0637    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    1.4516    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -2.4660   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -2.8898   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030    1.2641   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    2.1847    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    2.6587   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.8567    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -0.3189    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    2.0699   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    0.9240   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    2.7801    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    2.9910   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    1.6183    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
229377

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0003800100000003

>  <PUBCHEM_MMFF94_ENERGY>
0.2893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 13686003281675973283
12006461 19 8430299252180364749
122479 349 18408886247861829204
14123255 352 18410007732437238308
14123255 52 18412542098222894516
14251710 61 8646773300527670708
14252887 29 9654701085808959695
15061688 2 18409164377185668869
17834072 32 18340769329479306856
19782 4 18342451539145616136
20281475 54 8862939506756335223
20388580 30 10591746714716413235
20621476 91 17387442149894514681
20645477 56 18057895821259235106
21401589 2 18410298016692515073
22959321 8 17703787028759892040
23403322 49 9367353630105174188
23500284 214 18408325483920238993
23590187 32 18412545422596458716
270888 7 18412823568820904472
27216 239 18265052607740230856
328317 168 18342731914716239805
57265010 4 17458902772914775874
59345606 38 18412541007364673901
94968 8 9943223944595709021

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.86
2.43
0.99
3.42
0.19
0.12
9.69
0.51
-0.97
0.02
-0.07
-0.33
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.928

>  <PUBCHEM_SHAPE_VOLUME>
151.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
