538506
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.5256   -0.0303   -0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.1521    1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.0276   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688   -0.0693    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.9563   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    1.2015   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.3984    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -1.4655   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.3582   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007   -1.5840    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811    0.0230   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.5970    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235   -0.3192   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.7067   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    0.9580    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.1246   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    0.5980   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    1.9092   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    1.6283    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    1.9115   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.2422    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.3536    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    1.4240    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -1.5929    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.2056    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -1.7290   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.4811   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -2.1069   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.4987    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -2.5994    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.7794   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592    1.2012   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    1.6419    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
538506

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.18
11 0.66
12 -0.04
13 -0.15
14 -0.15
15 -0.01
2 -0.28
3 -0.57
31 0.15
32 0.15
33 0.15
6 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
5 2 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0008378A0000002C

>  <PUBCHEM_MMFF94_ENERGY>
16.6096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334294296870694764
11046707 91 11025799825355968649
11089746 13 17561075926361268256
11128504 68 9583231790816593378
11132069 177 18342457036534872141
11401426 45 18202841054556350069
11543360 7 14692569931159003493
12119455 92 17346876732615954540
124424 183 18113899377168504301
12500047 106 18271804683188173486
12616999 72 13262402142346501698
12670546 56 18202275875446213408
128620 24 11743839166181131664
13533116 47 17988363663374946358
13675066 3 17749112213761099408
14004511 7 18413110562813986695
14251764 38 16917066672198790776
17834072 14 16630807724706056344
17834072 8 18187646877507429438
18186145 218 18343032072542043422
200 152 11671785957241554959
20300324 65 17203605991451540361
20645477 70 18187082845581205246
21079973 296 12535334723296279453
22094290 60 12973879316880396679
23402539 116 18130782348011298213
23559900 14 18202010928089136070
25610 137 10015867578299703399
300161 21 18260263092546361980
351380 180 17203605978155221240
42 15 17240483606587664726
4990 188 11746930971788736240
5104073 3 18187646959275403704
53428517 58 13614520774868410034
59345606 45 13398628381083550953
6430166 295 18334574633485854317
90127 26 17167867460669480028
9971528 1 18342738503570494812

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
10.18
1.42
1.1
2.21
0.33
-0.27
-1.73
-1.38
0.19
0.05
0.21
-0.14
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.486

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
