95572
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.6411   -0.4202    0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.6775   -0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    0.8200    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.7374    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2112    2.0568    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.0591   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.8466   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.1851   -0.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7296    0.8483   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.1832   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -0.3480   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -2.3219   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -1.6984   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -1.8889    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.0947    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    0.8629    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.6184    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    2.1318    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    2.9563    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    2.2454   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    2.9515   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.9010   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -0.0807   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -1.6001   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.7686   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019    0.8340    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.4191   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.6260   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -0.2779   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -0.2992   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.9510   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -2.9286   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.9677    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -1.8589   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.4857   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.2085    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -2.9098    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.7334    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95572

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
176
296
64
304
5
241
348
97
8
343
186
249
70
212
154
74
274
283
284
51
272
202
35
300
32
327
14
27
247
20
332
26
45
322
47
329
339
12
79
341
237
28
31
236
58
235
55
342
302
118
33
191
56
164
38
230
101
139
36
61
193
330
23
282
228
29
285
37
291
87
112
217
7
105
268
88
259
344
107
297
42
324
240
174
252
85
140
325
39
9
331
123
317
77
318
21
15
333
108
117
59
335
2
30
159
254
103
290
147
346
256
128
255
62
310
4
279
250
106
243
17
95
98
65
143
313
10
316
44
224
286
246
257
263
113
171
232
213
109
175
86
238
150
16
99
215
13
289
314
234
218
134
197
271
205
81
231
120
258
18
63
262
336
173
24
293
155
219
133
60
278
321
111
281
96
93
90
221
104
315
50
280
141
295
116
151
200
52
239
227
337
25
201
308
135
294
199
57
22
180
165
266
122
19
100
3
340
129
160
301
307
233
220
146
184
6
306
229
168
323
72
121
244
166
270
49
207
248
183
145
188
43
119
276
277
187
132
204
71
67
46
267
260
309
170
54
338
68
198
311
245
41
347
185
127
167
80
138
73
242
66
320
194
326
298
34
328
177
269
153
125
209
142
182
211
225
275
53
40
102
92
114
11
110
75
82
148
163
299
124
130
253
162
172
91
48
181
69
89
226
223
83
144
126
273
192
345
222
78
287
179
319
137
264
76
208
312
178
334
303
115
203
169
251
195
305
210
261
214
196
288
84
206
152
161
265
156
292
158
94
136
189
157
190
216
131
149

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
2 -0.56
4 0.56
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
5 1 2 4 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001755400000128

>  <PUBCHEM_MMFF94_ENERGY>
24.6287

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18342454816020799941
11471102 22 17561071527592207008
12202030 40 18341319055111879093
12400797 292 17749400294497913892
12596599 1 17275112764070608431
14115302 16 18263928734989640133
1420 336 17475234596290446339
14251705 54 18264495159862000915
14251745 187 18335977653351827315
14251757 17 17620141763978174911
14350558 41 18337107869653108604
18186145 218 11747210226003747133
19766037 51 18271540731282177558
20201158 50 18411694374779082123
20645477 70 17917419965184477829
20711983 138 18344144778747241425
20871999 31 18187361009169623693
22721475 48 18411138034885649071
22802520 49 18334017211329435963
23557571 272 18260814987006420204
568465 68 18058720428851411754
81228 2 18199459966154858713
8809292 202 18267584598267093214

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.61
2.46
1.29
1.92
0.41
0.16
2.99
-0.73
0.46
0.31
-0.18
-0.11
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
527.45

>  <PUBCHEM_SHAPE_VOLUME>
170

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
