67328
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.0579   -1.0363   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.0550   -0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -1.0092    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.9051   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    0.3728    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.7922    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.1512   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    0.5851    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.1817    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    0.6994   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.5680    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.5726    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.4205   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.9099   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    0.9282    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.2371    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -1.5743    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.8672    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    1.4090    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.7232    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    1.4957   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    0.6159   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    2.0920    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203    0.6288   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.6655   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.0855   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  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
  9 23  1  0  0  0  0
 10 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>
67328

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
133
225
234
187
10
95
252
39
153
147
118
239
186
91
97
280
18
283
81
246
21
129
30
77
26
231
25
269
268
2
151
197
86
109
17
235
32
87
175
264
9
258
174
144
98
100
236
185
241
256
254
277
47
272
52
13
213
33
250
245
126
105
259
152
28
240
50
233
63
227
184
276
215
149
242
69
278
180
135
275
150
7
170
212
267
84
78
76
257
156
206
274
253
11
40
136
67
181
266
148
36
61
273
190
130
189
169
131
260
176
71
211
162
132
92
255
115
35
237
251
134
89
59
198
178
16
171
166
111
68
12
220
261
74
57
138
191
142
155
194
248
207
160
281
208
14
265
204
226
158
43
114
94
96
230
249
4
270
228
183
217
263
168
56
279
19
73
209
60
127
222
108
244
80
38
229
113
182
163
214
173
179
216
202
44
107
102
46
221
62
6
139
123
205
177
70
31
140
45
58
201
224
210
167
106
8
200
42
51
172
27
110
243
188
55
282
20
161
90
99
103
193
53
22
101
124
238
82
15
48
271
23
223
3
192
34
79
159
128
5
203
143
120
64
196
37
232
165
218
146
66
262
119
122
24
54
49
219
29
145
195
141
104
247
85
65
72
41
125
75
199
116
154
164
121
88
93
137
83
112
157
117

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
00010700000000E1

>  <PUBCHEM_MMFF94_ENERGY>
16.5991

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17458615774399132072
12897270 3 12319449961963606705
13839132 238 17417265242328196369
14390081 3 17489585671052732787
15775835 57 18201722842614665145
20281407 28 14345796045712407961
20653085 51 14476957900212794931
20653091 64 16879085219895757259
20711983 171 17918277575416190696
21028194 46 15770055033969070835
21061003 4 16225761934805773788
21293036 1 13182731559129277146
29004967 10 16515399672861184566
5084963 1 15769489957985966250

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.01
1.28
1.09
0.7
0.01
-0.06
-1.83
-0.72
-0.39
0.06
0.02
0.02
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.314

>  <PUBCHEM_SHAPE_VOLUME>
123.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
