75554
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.5418    0.9982    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.0995   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.4229   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    1.0986   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -0.8598   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.5414   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.3650    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.2340   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.3386    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    1.0087    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -1.3271   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -0.8393   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -0.8653    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    1.5382   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    1.5005    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -1.9553   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.5105   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.2419   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    2.6324   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -0.7698    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.7382    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.5563    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.8213    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    0.9193    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    1.5155   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640    1.6592    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -1.4274    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -2.3240   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.9802   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  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  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75554

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.28
7 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 7 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001272200000133

>  <PUBCHEM_MMFF94_ENERGY>
22.0317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187088346954062064
10149128 111 12031785885713330130
10857977 72 18342176656859133418
11769659 78 18336546135370786151
12251169 10 18131062779632410346
124424 183 17822009779222639341
12897270 3 11746935399594030728
12932764 1 17458348554308113639
14144814 61 18410864290596766149
14325111 11 18341341071161711181
177051 138 18342461464630459911
18186145 218 8502654792204822122
18511873 20 18260555493740506009
20201158 50 17676488345676358874
20281407 28 18334295331989266722
20361792 2 17676204671660269380
20645477 70 18114179786925098031
20711985 327 18407759248612319844
20711985 344 16661467537648258557
20871998 22 18337678516488760654
21293036 1 8430304741016472674
21501925 9 18340483460407602383
22485316 2 17821443564941020802
23380061 330 18413389834456760751
23463225 33 18408891728124041494
23552423 10 17974862966445423077
2748010 2 17472716731963612373

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.32
1.48
0.97
1.22
0.29
0.16
-1.99
1.83
-0.35
-0.23
0.35
0
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.656

>  <PUBCHEM_SHAPE_VOLUME>
135

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
