112002
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -1.6626    0.0773    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.4330   -0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -1.7668   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    1.7562   -0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -0.2798    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2384   -0.0571   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    0.5736    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.6157   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    0.2693   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.0458    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.5635   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    1.2555    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -1.2972    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.3302    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -0.6840   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    0.9769   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.4766    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.3334    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    1.6359    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.7964   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848   -0.3779   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -0.2772   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.6981    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    2.0114    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    1.7829    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    0.7484    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -2.0694    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.7351    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -1.1123    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112002

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
11 0.66
2 -0.43
3 -0.57
4 -0.57
5 0.28
6 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001B582000000A0

>  <PUBCHEM_MMFF94_ENERGY>
25.949

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343300353368658096
10857977 72 16630529557012451298
11062470 55 18273215287485842966
12162725 195 18410859879850223061
124424 183 17917987269881172435
12932764 1 18336841895091997846
13675066 3 17167864149265427949
14943859 89 18333452032572694505
15375358 24 16056874715354103523
16945 1 16845583053236841679
17834072 14 17060330816730864720
18186145 218 16732980946534142342
18511873 20 18408319960623931898
19026448 5 18335701671432390855
20201158 50 17132398310837214647
20233049 118 17988920037706752265
20279233 1 16200152096944320863
20528008 55 13973956606182057446
20711985 327 15626224641006278848
23402539 116 18272360933124443189
23557571 272 16414926240317698184
23559900 14 17489593320927784630
3248919 1 17774735211233587703
42627469 27 17967536748823716889
58051976 100 18334576866990485887
581208 293 12823294589665263588
81228 2 16557650545952042809
9882013 296 9223227455555456561
9939556 21 18335983155078144367

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.28
1.34
1.16
1.6
0.03
0.29
-0.5
-0.08
0.02
-0.11
-0.26
-0.12
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.491

>  <PUBCHEM_SHAPE_VOLUME>
150.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
