80606
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.1170    1.2041    0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    0.0393   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.6086   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.7177    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.4743    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -1.5654    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    0.8071   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.6541    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.8332    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.6712   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.4161   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    1.1593   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -1.2964    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -0.5274    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4312   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.6792    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.8040   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -1.0439    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -2.5068    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723    1.0359    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    1.0042   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -1.2599    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -2.7435   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.3042   -0.9578 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  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80606

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.3
2 -0.57
22 0.15
23 0.15
24 0.15
5 0.06
7 0.66
8 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00013ADE00000026

>  <PUBCHEM_MMFF94_ENERGY>
7.1235

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11383821688927042922
10149128 76 9583515430208790458
10857977 72 16630256904051436977
11769659 78 18409727378393887018
12897270 3 14490482954270690184
12932764 1 18337686290110755221
14128692 85 18260554398550017776
14251710 61 18261119603229953227
177051 138 18343302586730728255
17841504 4 18343018925715916976
20201158 50 18114741641608988194
20645477 70 18262511619500236367
20711985 344 16516512301277138364
20828058 19 18411415154934424071
22485316 2 18261671472441505034
23402539 116 18129090140214985685
23552423 10 18263089983827363533
449060 23 18336268933928895394

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.59
1.77
0.82
0.83
0.33
0.11
3.48
-0.43
0.13
-0.08
-0.08
-0.01
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.771

>  <PUBCHEM_SHAPE_VOLUME>
122.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
