12216
 OpenBabel05082101303D

 30 29  0  0  1  0  0  0  0  0999 V2000
    0.5809    0.8280    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -1.8319   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -0.8142   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -1.1832    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    0.0878    0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9029   -0.2465   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.0891   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    0.3623    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.4391   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    1.2696   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -2.4821    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -2.4786   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -0.2128   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.3816   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -0.7154    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.0040    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.5253    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683    0.5689   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -0.8097   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    1.7481    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    1.7475   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    0.9393    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -0.4348    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.2045   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.1001   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.2605    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    1.6931   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    2.0977   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548    0.7151   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.5136    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  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
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12216

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
30 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 9 hydrophobe
5 2 3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00002FB8000000B8

>  <PUBCHEM_MMFF94_ENERGY>
7.3397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334579044491263269
11031198 65 18272092682024794263
11769659 78 12247415461896446060
13618510 140 18337669720348460429
14252887 29 11746933153273751216
14325111 11 18410574010947797587
14390081 3 18337106770637248941
15775835 57 18333447638494154881
170605 34 18334854983466034883
177051 138 10303825280326872076
17834072 32 18333733537203440909
17834072 8 18341338808130587094
18186145 218 18130794481362357616
18342897 96 18411975884400361591
20233049 118 18410289216272973872
20281407 28 9583527528799295463
20653085 51 18115880765962630592
20671657 53 14189578537407756800
20711983 171 18187645846894502918
20828058 34 18342461443192397289
21119208 17 16343983598399195533
21293036 1 17775288291325743455
22485316 2 10447933853799397965
22926399 65 18411420639423096724
22959321 8 18201434787842924417
231179 274 18187643574514080772
23235685 24 18408880746003545741
23402655 69 18059006186538504061
25 1 18343024358902033851
305870 269 18041274379217279275
6430166 295 18335135393306602380

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.48
1.54
0.89
0.85
0.41
0.04
-3.76
-1.39
0.32
-0.06
-0.03
-0.06
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.664

>  <PUBCHEM_SHAPE_VOLUME>
130.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
