31353
 OpenBabel05082101303D

 41 41  0  0  1  0  0  0  0  0999 V2000
   -0.5836    0.4143    0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.3479   -1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    0.1373    0.2011 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5168   -0.2660    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.7674    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.4539   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -1.0134   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    0.3119    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    0.1586   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    0.7647   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.2631   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    0.3367   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    1.2822   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.2150   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -0.9160   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    1.2053    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -1.3176   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    0.8036    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.4578    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.5816    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -1.0464    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -1.6722    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -1.0430    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    2.2065    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.3165   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    1.9550   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.7944   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3251    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -3.0020   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.5681    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    1.2555   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.2023   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    2.2589   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -1.2917   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0255    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891   -1.3965   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -1.5886   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    2.1884    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -2.2992   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    1.4732    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974   -0.7704    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31353

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.63
11 -0.3
12 0.09
13 0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 0.42
30 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
5 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
3 9 13 14 hydrophobe
6 12 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00007A79000000B2

>  <PUBCHEM_MMFF94_ENERGY>
67.3381

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17022901255183819042
10366900 7 17846203454818705851
11128504 68 18113620092930972260
11401426 45 7925912586267265993
11405975 8 13973668568748590942
12236239 1 18335422369693450528
12251169 10 18410852166484344769
12592029 89 18338234869562611738
13675066 3 16558738044751327296
14341114 176 18131633400186614513
14787075 74 17603865619941739504
15209289 33 18130782386660709423
17834072 14 12252185147448134542
17834072 33 18408603682063840584
17834072 8 14333129680582627352
17844677 252 17704074014359427128
1813 80 17749680601549293477
18186145 218 17489006224383304160
18222031 100 18337093653448489341
19784866 170 18343022151647559273
200 152 16081084870782012385
20832881 197 16773798070006924962
21033648 29 15625932097983242833
21267235 1 18410579522219091443
22950370 63 18413107247315531600
2297311 6 17846504742184491505
23035841 295 18410012122004383386
23402539 116 17748824103344824677
23536379 177 18273498957697283208
23557571 272 18042125375246777868
23559900 14 18059575737576759511
3004659 81 18272938190167802302
347723 3 12967133808775364758
34797466 226 15502388802665444526
3545911 37 17988644073884998297
4325135 7 18186521016450334732
465052 167 18260269659134717098
4990 188 17561366171392158974
542803 24 18413108363759147737
59755656 215 17704077265543850159
59755656 520 14261629535135865909
633830 44 17059757992932583256

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
12.67
1.65
1.13
3.23
0.45
-0.15
-0.42
-0.27
0.05
0.37
0.41
-0.05
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
773.135

>  <PUBCHEM_SHAPE_VOLUME>
219.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
