113425
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
    0.1104   -1.0909    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.6872   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -0.0591    0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3920    0.6590    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.4796    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.2788   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.0876    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -0.2494   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.6665   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    0.1561    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.4083    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.6428   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.6217   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    1.5509    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.0162    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.3867    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.2063    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -1.9586    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.9883   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.8447   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    0.2312   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    1.6500   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.7340    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.7271    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    0.0316    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -1.4953    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019   -0.1848   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    2.0749   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    2.1463    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    1.8864   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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
  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  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
113425

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.28
11 0.14
12 0.14
2 -0.57
24 0.15
5 0.28
8 0.71
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001BB1100000071

>  <PUBCHEM_MMFF94_ENERGY>
27.5466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17917992793609963806
11062470 55 11818998482716434827
11132069 177 17821730524548770447
12251169 10 18113619023088509091
12346645 44 18335698329937369555
12932764 1 16988549217323064751
13549 16 13614529557949929920
13705890 14 8934991581771648722
14325111 11 18342174444903607139
14911166 2 13326857746658582514
14993402 34 14908180862883682850
177051 138 13984655941263464104
17834072 33 17917704742816855063
18186145 218 12391507560090968499
190213 19 17968097508169776463
19026448 4 18341054029812406879
200 152 12829483761855376835
20211469 26 12396293755475642563
20645476 183 15985097552579079524
20645477 56 18272368702171356435
20645477 70 17418103078979262262
20711983 171 16988567848970439865
20711985 327 16660648457435795031
20871999 31 15051157021527836428
21119208 17 15841275930261232416
22485316 2 10087642598255260376
22959321 60 18408041797278081041
23402655 69 17704071772338830432
26918003 58 12324238377735895284
449060 50 18413390959727467268
522135 26 17131837547191023462
9882013 296 18040433308545601657

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.84
1.31
0.93
0.46
0.21
-0.04
2.27
1.35
0.17
-0.11
0.08
0.02
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.095

>  <PUBCHEM_SHAPE_VOLUME>
147.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
