5352807
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.6454   -0.4827    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    1.2584    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -0.2714    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.9334   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -0.7722   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    1.5430   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -2.2887   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    0.2788   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -0.1157   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.0828    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    1.6114    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.5719    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.6288    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -0.7123    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    3.0182   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.7651   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -0.4522   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.3641   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    2.3386   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -2.6266   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -2.7539    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -2.6474   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -0.5364   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    0.7764   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.5794   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -2.0220    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -1.3174   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.4623    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  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  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352807

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
19 0.15
23 0.15
28 0.4
4 0.14
6 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AD67000000C9

>  <PUBCHEM_MMFF94_ENERGY>
10.7141

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
15276787 5 14691726498651511022
17990270 104 18334565884568829069
19766037 51 18261690189392295702
20201158 50 18261940912466333939
20645476 183 17038678963627421262
20645477 70 18118108398275254263
20711978 78 18339913930569656053
20711983 138 18263357006281028859
20711985 344 17900525796787287444
20767249 145 17058670485759297387
20871998 22 18409163298885048918
21061003 4 17631155404296530322
230 275 12391522996071386025
576247 118 18116736065391227483
81228 2 18048015390449659268

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.29
2.16
1.14
1.76
0.09
0.24
2.45
0.41
-1.41
-0.28
0.34
-0.01
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.529

>  <PUBCHEM_SHAPE_VOLUME>
128.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
