5280341
 OpenBabel05082101313D

 44 43  0  0  1  0  0  0  0  0999 V2000
   -4.1447    1.6178    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.2625    0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2900   -0.2931    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.6476   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.1321   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.5257   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    1.0567   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    0.6627    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    0.8072    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    1.8773    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.4870   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.4902    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.3041    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -0.5709   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -1.7356    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.4192   -1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -1.5636    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -0.8312    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.5653    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041   -1.3761   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -0.4743   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -0.7278   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    0.6450   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -3.2986   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -2.3425   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -2.9371    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    2.0331   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    1.0437   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203    0.5264    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    2.8133   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.1078    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.2910   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    2.3414   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.0199    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.2392    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.3301    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    0.1958    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    2.4418    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -1.6290    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -1.8122    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -2.6724    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.5325   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -0.4796   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -1.2264   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  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  9  2  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
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280341

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
27 0.15
37 0.15
38 0.4
5 0.14
7 -0.29
8 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 6 hydrophobe
3 14 15 16 hydrophobe
4 9 10 11 13 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050925500000132

>  <PUBCHEM_MMFF94_ENERGY>
33.8893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.632

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 9583246097669674314
11128504 68 16298109795882198374
11405975 8 18341612650317565777
11796584 16 18272937137141198542
124424 183 17489307507870509601
12555020 224 18410844478588253111
12596602 18 13973956610593440030
13167823 11 18338233872539095291
13583140 156 17201912850301698225
13675066 3 17775280595008223136
14123238 8 8142086459603514289
14251731 8 18412265012660575565
14251758 9 17775568615383224212
14251764 18 18272091621436890889
14366163 111 15574714716274104236
15183329 4 18411419488350534975
15531645 54 18413388713960971805
17349148 13 12391512000865450603
17834072 33 18410573998268533073
17834072 8 18412827979704110780
18186145 218 16226323827996955252
19141452 34 18411980282193638927
19489759 90 17203611463123792329
20281475 54 18335697286397323652
20374829 77 18407757040977952658
20645477 70 18342459270482245164
20832881 197 18408323268060058056
21267235 1 18335989744206855395
2215653 11 18343300353421392919
22485316 2 18340485672431843376
22950370 63 18260269646339187004
23016692 55 18342750594050944556
23402539 116 18202277027389213317
23559900 14 18272083950135015032
3004659 81 18187086114510181838
351380 180 10663818576757101854
4214541 1 18411981373437026929
5104073 3 18271807972789848481
542803 24 13912316876480547589
559249 180 18339638949868352867
58051976 100 18409448115589104055
633830 44 17530961448841473864
77779 3 18338516451396319017
960060 61 18040158435492651438

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
12.76
2.02
0.96
1.77
0.47
0.14
3.56
0.92
-0.35
-0.05
0.73
0.14
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.628

>  <PUBCHEM_SHAPE_VOLUME>
201.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
