5281516
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
    1.7276    0.5076   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -0.1564    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.3297   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    0.1566   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.6381   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.5983   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -1.8220   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    0.3015    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.3276   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299    1.2362   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -0.9739    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    0.0139    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -1.3940    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5225    1.1037    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404    0.9890    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    1.4815    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.7018   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.2821    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.1452   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    1.2427   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.6078   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.1442   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -1.3084    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -2.3994   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -2.1369   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -2.1232    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.3910   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.5228    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    2.1557   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355    0.7480   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -0.7548    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848   -1.6223    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992   -1.5374    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -1.5764    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -2.1402    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -1.5810   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    2.1165    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4522    1.8803    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446    0.0332    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 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 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281516

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.14
10 0.14
11 0.14
12 -0.14
13 0.14
14 -0.15
15 -0.3
2 0.14
20 0.15
21 0.15
27 0.15
3 -0.28
37 0.15
38 0.15
39 0.15
4 -0.29
5 -0.29
6 0.28
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 15 hydrophobe
1 7 hydrophobe
3 8 10 11 hydrophobe
4 1 2 3 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
005096EC00000070

>  <PUBCHEM_MMFF94_ENERGY>
26.64

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18040435495248379756
11089746 13 17704064101859620473
11315181 36 18334012835417001079
12091667 2 17917711327323388695
12236239 1 18408039624045598242
12516196 113 11818994089049267894
12596602 18 18334012813240655712
12714333 28 15841550764722579229
13167372 99 18411138004879374536
13288520 33 8142085360566536139
13533116 47 18410852123877953322
13685833 64 11386371439127453629
14123256 10 12751237000170326629
1420 363 14779266405950662592
14251764 18 18260830422960093727
14251764 46 14707208820829729849
14350574 20 9439396926729340455
14729087 3 17775281655680750081
15048467 5 18343865515272584081
15183329 4 13542470847320757924
15501527 16 18413390926032386669
15501527 24 10807934877287347350
15716309 27 17458344139023737017
17834076 25 18272932717667063665
20281389 69 18409446972859200064
20621476 66 18341052999120443700
20767249 213 18202565081322086121
21130983 4 18342179968178977720
21150785 3 12535338000588518825
21267235 1 9223223062574039429
220451 1 17894631461354188610
22224240 67 17967532389321258843
23035841 295 11169911684500088125
23081809 10 18409444816927587838
23402539 116 18272646870345022301
23536379 177 18335420162264675520
246663 6 15285356190143030904
2916195 48 17988919011193588208
29717793 49 9871476439434734288
300161 21 16343980299589869598
351380 3 11314027989151364009
3545911 37 18342460322923227813
42630746 31 18201440234167891878
42788 4 18411981372988536620
4463277 17 18410574002695655052
465052 167 12612752406919048320
59755656 520 18409443704499994295

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
19.23
1.37
0.74
0.97
0.35
-0.03
-5.66
-4.02
-0.24
-0.02
0.22
0.04
-0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.275

>  <PUBCHEM_SHAPE_VOLUME>
193.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
