21108
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.2791    1.3896    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -0.9646   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -1.5547   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.1890    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.9565    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.5602    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    0.5352    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.9147    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.9260   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    1.4595   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.4383   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    0.0946   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.3779   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.6411   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.2633    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -0.7495    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4559    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.1462    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -1.0532   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.7291    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.5675    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.5398    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.5287   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    2.0161   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    2.5342   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.8519   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21108

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.3
21 0.15
25 0.15
26 0.15
5 0.06
6 0.14
7 0.45
8 -0.29
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_CONFORMER_ID>
0000527400000072

>  <PUBCHEM_MMFF94_ENERGY>
8.5734

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339075986919272837
124424 183 18117551843016381538
13618510 140 18412261701177610053
13839132 238 18260270707180343439
14390081 3 18411420605036815643
15775835 57 18341898514782358185
17834069 15 18113894905912409258
18342897 96 18408315588642558871
19973954 147 18340772524871015571
20201158 50 18268988691900809049
21028194 46 18341050804160020850
21130352 189 18124875651308945534
21947302 44 18268708303630036527
22959321 8 18272359867608628157
23211744 41 18336835203929141707
5084963 1 17702386349772875786
66348 1 18343019982219998873

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.89
1.79
0.97
0.32
0.06
-0.09
2.13
-0.09
-0.08
-0.18
-0.14
0.01
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
364.695

>  <PUBCHEM_SHAPE_VOLUME>
126.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
