61290
 OpenBabel05082101303D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -2.6291    0.8335   -0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    1.3687    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.6359   -0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0851   -1.8115    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.1789   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -1.4228    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.1111   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.0322    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    0.7663   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    0.5762   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    2.0727   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -0.1877   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    1.6982    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -2.2609   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.2578    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.8687    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    0.1803   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -0.1181   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -2.0795    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -1.6268    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -1.6351    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.9221   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -3.1917   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    0.7046    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.4086    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    2.6017    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    2.3741   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.0434   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -1.2709   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    0.0965   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662    1.6607   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    2.7281    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.3564    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  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  7  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  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  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61290

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.28
2 -0.57
24 0.15
5 0.06
6 0.14
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000EF6A000000FF

>  <PUBCHEM_MMFF94_ENERGY>
27.8299

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18339657641481453587
12423570 1 14518544380591623575
12808571 1 18338516335337133099
13380535 21 18335706005054749627
13538477 17 18337660958240331331
15775835 57 18187650176200496676
16945 1 18263912263773949639
17357990 137 18269266859715765802
17834069 17 18189069615457196155
18186145 218 18341608179335978621
18511873 20 18339925922550778564
19837323 101 18263084477821676002
20645476 183 18410853222634888495
20653085 51 18411708707216583898
20671657 1 18265328422055787346
21501502 16 18407754842007886306
21524375 3 18335704888346993180
22802520 49 17917998295310108582
23419403 2 17185941129611933619
23557571 272 17774143743061623426
23558518 356 18191028000274609484
23559900 14 18202561770925466544
276578 36 18262524680126115640
3060560 45 18267585693457295877
353137 74 17972584765246073574
430814 3 18337669711431101474
528862 383 18116989983899874195
53812653 217 18341610477038025775
81228 2 18047188832551115739

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.95
2.4
1.08
0.56
0.17
-0.04
-2.46
0.83
-1.03
-0.21
0.23
0.27
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.875

>  <PUBCHEM_SHAPE_VOLUME>
159.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
