13129857
 OpenBabel05082101323D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -1.9554   -0.4004   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -1.6670    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.5781   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    0.2419   -0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8663   -0.7418   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    1.2812    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.4715   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191   -0.0413   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.3802   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.2836   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -0.4432    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.7421   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -1.4518   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.3377    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.7948    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    1.9982    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.8881    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -0.7841   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    0.6471   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.5122    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    1.3205    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    0.2833   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    0.0429    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -1.4839    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.4667    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  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  6  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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>
13129857

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
163
26
9
256
104
5
214
17
286
223
13
105
177
229
99
6
287
258
293
236
45
281
262
72
23
159
152
178
182
63
51
61
106
154
31
224
253
14
165
2
83
110
34
38
118
32
43
216
233
129
180
12
263
153
75
254
53
291
193
179
82
247
195
206
202
283
90
114
271
213
76
294
288
89
298
194
98
221
290
164
274
174
85
212
267
37
111
117
122
58
74
282
44
50
277
289
207
115
222
184
242
199
186
54
18
21
217
113
25
1
248
64
264
124
127
272
219
22
261
145
42
244
7
173
68
210
101
157
175
285
20
69
65
204
15
73
16
192
161
19
266
203
251
297
66
96
84
155
108
109
265
166
11
189
132
92
39
131
146
292
270
198
183
252
231
140
121
24
218
71
77
240
79
215
139
62
235
100
94
190
149
280
123
269
151
228
55
181
188
8
255
150
300
260
33
241
278
238
243
168
176
299
10
191
237
57
4
147
59
47
250
125
135
52
40
35
93
295
138
239
208
148
220
273
143
232
128
112
46
119
36
102
249
81
296
197
162
87
156
160
225
134
126
56
141
78
279
27
167
230
49
70
275
120
226
137
259
158
144
95
86
130
185
116
227
205
172
67
187
107
41
136
284
97
276
30
48
28
200
29
80
91
133
246
257
170
103
60
234
196
88
169
171
142
209
211
245
201
268

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.28
2 -0.57
3 -0.57
4 0.06
7 0.51
9 0.72

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
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>
2

>  <PUBCHEM_CONFORMER_ID>
00C858810000001A

>  <PUBCHEM_MMFF94_ENERGY>
15.3229

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335704966030937941
10857977 72 18187078477562197553
12032990 46 18335144189151750223
12932764 1 18339908368571059935
14325111 11 18336543824599032332
14993402 34 12684814415582028243
18342897 14 18202566167990912824
20671657 1 18056478584930765016
23235685 24 18187640310454824382
23402539 116 18410002239115700422
5084963 1 18335137570654632876

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.89
1.26
0.76
1.85
0.1
-0.08
-0.78
-0.92
-0.22
-0.06
0.08
0.12
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.633

>  <PUBCHEM_SHAPE_VOLUME>
129.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
