71363528
 OpenBabel05082101323D

 32 31  0  0  1  0  0  0  0  0999 V2000
    0.0602   -0.4252    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.1441    1.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -0.8748    0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2309   -0.6960   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    0.1087   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.9281    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.7706   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -2.3316    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    0.5983    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -1.3930   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    0.5321   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    1.6388   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -0.3356    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.2643   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.0944   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.3084   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    0.7506    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    1.9951    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    0.8349   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    1.1534   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.9583   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -2.7182    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -2.4384    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -1.6117    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -1.9024   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.8833   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    0.3309   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    1.6033   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -0.0055   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    1.2074    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    1.8075    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    2.6259   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71363528

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 5 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0440EBC8000000A5

>  <PUBCHEM_MMFF94_ENERGY>
19.4522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 14907624415605797380
12897270 3 18408046216583066429
12932764 1 18114755845065595527
13571099 52 16805602594231983533
14115302 16 18339632357040942431
14817 1 11222300566163496584
15775835 57 18260555536473700172
16945 1 18336270024444107955
17834069 15 8213882352425176020
18186145 218 18338813289592211100
18619055 16 18338791226461307935
20645476 183 18409728426809435103
20653085 51 17531824531098918868
20671657 53 17973721376975997550
20711985 344 17202215005688578305
20767249 145 11386352751497863087
20820808 20 18335701675748560960
21947302 44 16950570951912640300
228727 97 18130241396811665208
230 275 15068617158702250117
23211744 25 18270967963133594978
23552423 10 18338798905609768483
23598291 2 18050858718801812327
2748010 2 17410475998565836953
305870 269 17967528004254497486
353137 74 18342748437175774552
59915604 170 17916877948859465200
7364860 26 18336541612780948358
81228 2 16843890746218114097

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.09
1.87
1.32
2.66
0.85
0.22
-1.37
-2.18
-1.12
0.26
-0.21
-0.33
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.381

>  <PUBCHEM_SHAPE_VOLUME>
148.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
