79065
 OpenBabel05082101303D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.9627   -0.7446    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -0.7438    0.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.3718    1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.6366    0.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5815    1.2053   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -0.6394    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.4955    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    2.5084   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -1.8028   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.7645    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.5223   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    1.3535    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    0.4980   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.3751   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    2.3579   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    3.2594   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    2.9108   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.4328   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -1.4994   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -2.4208   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.2472    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -1.2774    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.6579   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -2.5097   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -0.9807   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79065

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
262
288
178
222
264
168
117
148
180
242
46
103
292
15
64
133
269
213
68
150
144
224
226
241
293
104
274
164
254
159
90
82
160
14
170
278
55
43
218
196
114
260
188
267
297
276
85
131
255
38
195
232
139
134
33
53
51
244
277
57
265
155
92
246
287
128
198
225
12
36
295
284
142
194
165
91
174
154
69
75
77
21
145
27
41
275
149
219
279
175
152
172
247
115
127
19
5
173
161
101
204
282
216
96
71
28
61
296
248
211
281
16
177
263
220
6
107
223
42
243
185
203
189
105
258
209
234
233
285
182
136
122
3
120
20
76
162
157
167
119
179
58
78
228
11
289
72
286
291
236
63
163
70
140
47
205
202
135
102
235
171
268
270
110
94
97
112
130
56
141
191
193
146
214
4
280
99
221
199
54
81
109
245
95
212
23
197
257
239
93
13
66
151
190
143
230
147
89
106
79
137
208
35
261
166
116
138
88
206
249
26
271
123
200
153
87
273
83
158
253
18
40
240
252
259
108
60
86
181
9
111
272
10
118
2
62
22
129
290
121
283
237
80
7
44
229
187
67
34
124
251
250
100
217
132
266
48
45
298
176
231
52
74
32
256
192
156
201
183
238
125
24
84
227
30
59
207
17
50
186
29
126
25
73
8
113
31
39
294
65
37
184
49
210
215
169

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.28
2 -0.57
3 -0.57
4 0.12
6 0.45
7 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 anion
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000134D900000106

>  <PUBCHEM_MMFF94_ENERGY>
26.7384

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11129358 1 11596023198001955461
12423570 1 14083827191363164153
13024252 1 15504949526459538054
14817 1 12004076079411332980
16945 1 18059850705298338658
19837323 101 17611743401553283828
20653085 51 17103142291024027238
20711978 78 17559936848766722328
20711985 344 18116983391209425195
21040471 1 17250582414646259921
21061003 4 17703213054110913666
23211744 25 16009320927647124507
5084963 1 16452876803157135437
535629 181 17242473641172076870

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
2.79
2.27
1.42
0.74
0.98
0.11
-1.72
-0.15
-0.41
-0.88
0.32
0.53
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.7

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
