16832
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.8582    0.6627   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -0.8627   -1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    1.2910    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    0.0738   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    1.4607   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -0.0493    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.3398    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    0.2706   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -1.2295    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.5330   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    0.2555    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    2.1994    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.1864    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.8516   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.1557   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    1.6153   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    2.3640   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -0.1699    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    0.8690    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -0.6491    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017   -1.1215   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -2.1700    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3187   -1.2978    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -2.1029    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -2.2481   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -1.2326   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -0.4712    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    1.1301    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    0.6028    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
16832

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
7 0.28
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 7 10 11 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000041C00000008F

>  <PUBCHEM_MMFF94_ENERGY>
14.0284

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410570648030719844
12251169 10 18131067168746186353
12932764 1 17417800717455037532
13549 16 12612744709952570809
13705890 14 14634877469538999953
14252887 29 18410016528609148106
15775835 57 10592047946943404003
177051 138 18334860506530168427
17834072 14 18334850611294757757
18186145 218 8718828686714875815
20281407 28 18334299729904019405
20645477 70 18041282183668513659
20653085 51 12103265162320351406
20671657 53 16443066105773512061
20711983 171 11671778273629731393
20715346 28 18269262470597020252
20742870 56 11097850787858942096
20871998 22 18335706000817350046
21119208 17 11818989677748420883
21293036 1 11025803102173331445
21501925 9 18408040732141950797
22485316 2 18334010592953462209
22959321 60 17988636376523155169
23402655 69 11241969282780209923
23532345 42 18408325492510147630
25 1 10303819782436326429
251288 83 18410292540445324522
3086196 2 18261386720194147209
4990 188 11097852991029433137
93112 12 11097862877806778088
9882013 296 18272086119098332304

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.59
1.44
0.99
3.28
0.03
0.05
3.11
2.8
0.2
-0.19
-0.4
0.01
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.242

>  <PUBCHEM_SHAPE_VOLUME>
137.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
