6434541
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.8756    1.5628   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -1.5868   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.6092   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -2.0356    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.6006    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.9065   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.3557   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    0.4049    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    0.6431    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    2.7722    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -2.4885   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.9806   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -0.3106   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.0889   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -2.7638    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.9889    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    1.0378    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    1.3485   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -1.5238    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.7955    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.1547    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.3780    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    3.1562   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    2.8172    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    3.4400    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.8396   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6434541

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
15 0.15
16 0.15
19 0.15
2 0.28
20 0.15
26 0.4
3 0.14
4 -0.29
5 -0.29
6 -0.29
7 0.14
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00622EED0000009E

>  <PUBCHEM_MMFF94_ENERGY>
10.1898

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17619344746263610315
13618510 140 18336826377507396564
14251711 518 18338792317055842943
15775835 57 18341338816018979320
17775402 16 18265592425258258997
19973954 147 18266739073920220531
20828058 34 18264210377786235638
22802520 49 18126592182576174414
2897 32 18408885131086176596
5084963 1 17987510412387176475
66348 1 18122341281138261341

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.77
2.88
0.77
0.83
0.95
-0.01
1.77
-0.09
-0.46
0.09
0.1
-0.1
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.858

>  <PUBCHEM_SHAPE_VOLUME>
127.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
