90790
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    0.9614    1.0434    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -2.1904    0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    0.7199    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3977    0.7521   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    1.4874   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -0.1368   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    0.8774    0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7802    2.1275    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -1.5894   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -0.5903    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.9795   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -1.5213    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.2278    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    1.2453   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -0.2590   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.5452   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.4577   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    0.3082   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -0.1201    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.4167    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    2.0795    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    2.6368   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    2.7553    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -2.1307   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -1.6984   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    1.9926    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -2.0438   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -0.7774   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4140   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -1.2942    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -2.5720    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.1165    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  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 20  1  1  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
90790

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 -0.28
11 0.14
12 -0.3
2 -0.68
26 0.4
30 0.15
31 0.15
32 0.4
7 0.42
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 8 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000162A6000000BF

>  <PUBCHEM_MMFF94_ENERGY>
22.4657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.641

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18410303505633968396
14251711 518 18335692896925624411
15001771 113 18336272331057771781
15076042 46 18272653424391418653
15775835 57 18043818584514482663
16945 1 18337671923260124536
18342897 137 18201429230118223047
20201158 50 18117544344066747127
20645477 70 17187835958247411583
20711983 138 18410571790587044063
232386 152 18263911164658396186
23552423 10 18260829357934727069
241688 4 18187917344314031744
2748010 2 18192428786741848535
2897 32 18334290972386815499
66348 1 18334851714658617803

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.94
2.25
1.18
0.24
0.39
-0.02
1.24
0.46
-0.98
-0.27
0.43
-0.11
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.407

>  <PUBCHEM_SHAPE_VOLUME>
147.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
