520326
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -0.0223    0.0859    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -2.0342   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -0.1065   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -1.0323    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.0760   -0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8855   -0.3561    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.4457   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    0.4330   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    1.0582    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -0.8155   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -0.5268    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.9246    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -0.7046   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -1.4153    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.9013   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.3451   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -1.0477    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.5149    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.7689   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.9355   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.8073   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.2923   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.3465   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    1.7513    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    1.6314   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.6916    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -0.4713    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    0.0665   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -1.5742   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1592    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    2.7069    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.3950    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 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
 12 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>
520326

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
5 0.06
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 3 8 9 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>
0007F086000000F2

>  <PUBCHEM_MMFF94_ENERGY>
27.6181

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12491281 212 18336836290444773136
12716758 59 18342462530067049534
12932764 1 16773503408826266622
14144814 61 18259981548549214668
14325111 11 18336543824319450869
15310529 11 17846497015258413358
15775835 57 18188212000651258588
16945 1 18261679271585195335
17834069 17 15937848226439789244
18186145 218 18200317615209491364
19837323 101 18342468001702293449
20201158 50 17060342924507416054
20653085 51 18270128889621943944
20711983 171 18270400486232058365
21028194 46 18261957349242703319
22802520 49 17558847095331192044
23402539 116 18271794748553914588
23552423 10 18192426364417411763
23557571 272 18127419075280972886
305870 269 17895184455599577394
3248919 1 18267572533635218090
353137 74 18410007753864368208
5084963 1 17967530129967864395
53812653 8 18411417297922514899
57812782 119 13045933629615947272
63268167 104 17748822990869199732

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.39
1.67
1.11
1.28
0.17
-0.09
0.93
-0.13
-0.71
0.2
0.34
0.18
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.813

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
