118928
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5065    1.4881   -0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.5951   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.1354   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -0.6510   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.9979    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.1609   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -0.6090    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.2343    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.7524    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    1.1600    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    1.1839   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    1.7991   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -1.6858   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -2.5986   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.1942   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -1.8650   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.3377   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.5583    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -0.2367    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.9474    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -2.1653    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.2453   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.5841    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -1.3570    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.6461    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.2027    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    1.7196    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    2.1560   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    0.4536   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    1.2701    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    2.8224   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    1.3179   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  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
M  END
>  <PUBCHEM_COMPOUND_CID>
118928

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.06
12 -0.3
27 0.15
31 0.15
32 0.15
7 0.06
8 0.14
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001D0900000002C

>  <PUBCHEM_MMFF94_ENERGY>
6.0718

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 12679171747984248698
122479 349 18410292514491125163
14123255 352 18409729573117023981
14123255 52 18341612680893747076
14123260 362 17775291572696575592
1420 369 10737275840792227160
14251710 61 8790890687547543936
14252887 29 14056995014952943154
15477762 27 10159691404948694146
15501527 16 18341053007905713072
177051 138 8430320138743260698
17834072 32 18341896324328204608
17834072 8 18060429002161490782
20621476 66 18264490754053821148
20645477 56 18261962855902726559
20711983 171 18272083937772001606
212847 35 18272367560211196360
21354914 55 18409448094045578724
21652331 79 18408040714688099868
22485316 2 10737298947510382347
22926399 37 17775567516235385601
22959321 54 18342460304973465881
22959321 60 18260553359051959282
22959321 94 12468638339497308264
328317 168 18342451526613889007
351380 180 18337384942246142819
4259306 186 9583514296290140201
4921388 177 14692284101322942525
53428517 29 17458340827577701479
548570 60 18343298145739682721
59345606 38 18413387656924055493
8199 26 18339924934808741572

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
10.22
1.9
0.84
1.13
0.35
0.01
6.82
0.75
0.56
-0.3
-0.01
-0.17
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.437

>  <PUBCHEM_SHAPE_VOLUME>
152.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
