94310
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.1630   -1.2766   -1.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.9489   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.3780   -0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2816    0.5852   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -0.7118    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.9543   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.6365   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    2.6976    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.6375    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.9944   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.7682   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -0.6639   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.1570    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028   -0.1791   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.8802    1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.8581   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.3877    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    0.1003    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.7369   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    0.1299   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    0.2159    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.1576   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.5647   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    1.8501   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -2.3113    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.1851   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    2.1600    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    3.6540    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -1.2597    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -1.7098    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -2.6496    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    3.6229    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    3.5278   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.0796   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -0.5480    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.5877   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    1.2933    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    1.2536   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    2.1957    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94310

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 8 hydrophobe
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00017066000000A5

>  <PUBCHEM_MMFF94_ENERGY>
43.8201

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17976549316735142316
11086676 242 18187927227603634800
11725454 13 17241868931842409111
12403259 327 17532111418124741587
12633257 1 17970935304952940361
128993 33 17976002034442797077
13583140 156 17894632569503139667
13618510 140 18341622571618393701
14713325 29 15878471571263909732
14787075 74 16391273949960887814
15775835 57 18335710501959180020
17041 49 18335412453099208754
17357990 137 18342748398784767426
18219364 16 18337687398301871557
18981168 100 17915763035220379390
192875 21 18271791420154882509
21665062 11 18265340512330553834
22094290 62 18410576184454281652
22749437 52 18201998841328751169
23557571 272 16486966353859680807
474 4 18270691844392487483
5939293 188 18341618100763231820
6333272 397 18341059557736159523
7097593 13 18260258642786592434
74978 22 18340491161452775854
7615 1 18338505460612100950
7832392 63 18340774844285334796

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.45
3.09
1.43
0.84
1.04
-0.48
0.96
-1.38
-1.5
0.26
-0.2
-0.24
-1.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
671.904

>  <PUBCHEM_SHAPE_VOLUME>
200.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
