5862476
 OpenBabel05082101313D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -0.7001    1.6842   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    3.4868    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -0.7980   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -2.0861   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    0.2516   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -1.8429    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.1973   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.2089   -2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -1.6633    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    2.2825   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -1.6479    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -1.4392    2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    2.3989    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    0.0121   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    1.6235    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    0.8236   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.2840    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.4384   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -1.0514    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -1.2058   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -1.5123   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -1.0399   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767   -0.3738   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.5864   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -2.7872   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -1.8100    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    1.2057    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    0.2701   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.7342   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    1.0217   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    2.9038    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    2.9208   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -2.4791    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.7441   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -0.7183    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -0.4651    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -1.4586    3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -2.2173    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.7336   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    1.8093    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.0366    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -0.2071   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -1.2945    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -1.5648   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -2.1109   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5862476

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
326
141
304
125
47
132
247
308
95
262
53
26
104
114
292
68
29
211
268
322
61
261
316
119
313
258
117
226
198
302
161
102
100
140
310
325
131
89
134
18
333
43
246
106
67
329
232
121
235
334
259
48
123
239
336
214
171
189
224
142
289
213
8
169
327
96
38
175
191
234
120
291
163
277
280
66
14
105
56
299
312
257
301
98
101
255
156
298
9
212
300
210
122
267
284
183
4
201
285
5
184
27
133
83
330
136
240
203
233
49
167
260
177
286
2
186
315
230
144
338
297
271
185
112
206
250
108
152
88
62
24
190
252
179
243
180
168
79
339
172
77
332
324
266
341
87
65
164
126
20
303
23
202
13
278
254
176
293
63
46
103
111
181
21
166
272
64
10
221
197
225
16
245
7
139
199
253
309
146
145
282
287
55
265
207
143
69
150
147
320
323
6
42
200
264
52
72
288
194
343
60
45
305
155
78
158
209
93
311
50
296
238
319
129
44
251
275
220
314
178
11
205
31
174
218
149
154
237
97
94
279
34
84
241
187
51
25
86
269
219
127
33
92
81
192
228
196
157
113
90
115
32
35
188
328
182
19
317
227
222
28
85
244
216
270
248
165
135
170
153
162
173
138
58
229
130
306
263
159
160
22
30
118
195
249
80
3
99
70
109
82
41
281
217
273
40
137
307
151
294
148
242
76
337
74
193
276
39
54
335
75
295
91
283
274
110
331
342
318
124
128
231
208
223
17
290
73
57
321
340
15
59
215
37
236
256
36
71
116
107
1
204

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.71
14 0.03
15 -0.14
16 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
26 0.15
27 0.15
3 0.14
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe
6 14 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0059744C0000008D

>  <PUBCHEM_MMFF94_ENERGY>
44.5573

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

>  <PUBCHEM_SHAPE_FINGERPRINT>
11211813 140 16739156672127184986
12363563 72 18343302582614914316
12553582 1 18268730422949332226
12596599 1 17702958065881370119
12633257 1 18199771274005750251
12712778 12 18042382738904940658
12714826 92 17968387830536595506
12788726 201 18124030131099109928
13583140 156 14045459990873554554
14251740 79 17894910689709523882
14251757 17 18260818337069887736
14251764 30 16517681254526987523
14932701 244 13769359598602525857
14950920 106 15051717699665260150
16752209 62 18187363220940780522
17357779 13 18412543232041435202
20403669 9 18342453755264364727
20603629 256 17559950098830949840
20693207 138 18114450262448314029
23559900 14 18187634868610305053
3027735 51 18340209566206886299
312425 83 16298380202749715270
4921388 177 17603875498171107351
9709674 26 18338507650897767573
9862886 166 18186513320174888762

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
10.37
2.94
2.13
10.35
1.72
0.13
-7.2
-2.86
-1.73
1.38
-1.41
-0.59
1.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
847.172

>  <PUBCHEM_SHAPE_VOLUME>
246.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
