62148
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -0.0647    2.6033   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.1793    1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -0.2614   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.4604   -0.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7880   -0.7488    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.4773    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    1.7318    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -0.5940   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -0.4493    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    0.6426    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.7280   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    0.4161   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.1197   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    0.7426   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    0.0735    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.4537    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -2.3493   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -1.8626    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    2.2745    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.5267    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -1.1774   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.3020   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    1.1658    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.3507    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    0.3793    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.5271   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -2.4646   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -2.1291   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    2.8014   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  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
M  END
>  <PUBCHEM_COMPOUND_CID>
62148

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
11 0.06
2 -0.57
29 0.4
4 0.06
7 0.28
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000F2C40000009F

>  <PUBCHEM_MMFF94_ENERGY>
10.7317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408316700828052866
11132069 177 18342452660221562970
12897270 3 18410568449302759462
12932764 1 18339927013414735190
14251717 144 18121491612100345526
17844478 74 18412830161874434352
19973954 147 18266456499806194604
20711983 171 16128666236067908698
20871998 184 18268717112787302335
21061003 4 18335707177643865249
21524375 3 17325199633231015053
23402539 116 18337377314954112694
25610 137 18334861640491088420
528862 383 17901377119566895260

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.05
2.02
0.91
2.97
1.07
0.06
-1.4
0.6
-0.49
-0.2
-0.26
-0.05
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.856

>  <PUBCHEM_SHAPE_VOLUME>
136.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
