21108
  -OEChem-09042107153D

 26 25  0     0  0  0  0  0  0999 V2000
    3.4168   -1.3757    0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    0.6393    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -0.2040   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.2460    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.6532   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.5953    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -0.1501   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746   -0.2727    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    0.6460   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.2853   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    1.2678   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.3116    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -0.8708   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -0.8504    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.9015   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.8962    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    1.3370    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    1.2508   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.2481    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    1.2489   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.9188    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    1.2421   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    1.2965    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.0324   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328   -0.9330   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    0.3435   -1.4327 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>
0000527400000001

> <PUBCHEM_MMFF94_ENERGY>
2.6853

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.331

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409169913256088528
114248 4 18040998457680378137
11987891 38 18412547608829627951
14123238 8 17988925582593732181
14251717 144 18410010996570282634
14251718 22 18187927321834283539
17834072 33 18341611572222648109
17834076 25 18411419527448423772
190213 19 17676211272945862401
20279233 1 17530690904888802162
20645477 70 18336264535977531206
20719005 15 18343302569550618661
20767249 13 17967811656457802424
20828058 21 16845576404627486985
20828058 44 14261348076953635941
21119208 17 16732702753165620951
22485316 2 18334574650723784619
23402539 116 18131346402267121733
23402655 69 18409163290585349309
42788 4 18409167718633334261

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.18
0.94
0.66
3.39
0.12
-0.01
0.76
-0.92
-0.58
0.01
0.24
0
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.005

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$