13026600
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.1900   -0.6338    2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    0.1510    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.6967   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.2898    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5441   -1.0810    0.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4909    1.2272    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -0.7859   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    2.0361   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -0.9337   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    0.3890   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    1.6176    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -0.4396    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -2.1474    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    1.6136    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.4341   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -0.4851   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -1.8793   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.4067   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    1.8102    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    1.8504   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    3.1063   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.2750    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -0.4789   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.5497   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    1.8298   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    2.4901   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.4790    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  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  1  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13026600

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
45
13
2
28
245
244
142
135
117
179
190
256
62
141
74
305
139
132
68
242
253
289
186
112
211
299
122
301
94
273
36
124
231
160
47
120
167
258
20
226
153
109
31
261
33
43
248
151
268
77
302
81
131
12
163
218
96
240
140
181
143
267
187
295
159
250
88
287
263
6
114
18
27
164
39
128
209
288
217
1
207
52
283
165
29
92
118
229
284
54
157
290
291
76
185
279
41
91
101
200
171
58
241
224
136
166
154
130
168
180
104
199
73
98
19
196
105
155
300
78
113
234
25
175
304
174
14
126
232
64
247
195
56
5
184
107
210
115
90
208
89
16
276
285
294
23
219
296
215
198
30
238
265
51
257
66
293
303
221
72
65
252
46
55
243
60
9
173
57
202
169
280
102
275
121
80
203
103
278
286
127
227
37
24
111
255
87
214
85
216
230
306
38
272
223
212
152
69
106
225
75
182
298
53
125
197
239
269
42
237
228
86
251
277
271
172
144
59
292
170
254
259
162
177
270
150
63
145
7
67
93
282
35
146
99
138
158
262
147
260
48
95
108
50
129
281
188
10
249
137
235
17
133
201
26
82
191
222
264
119
233
49
161
148
193
44
189
204
220
246
205
274
183
134
8
70
110
61
156
149
192
4
178
266
84
213
97
21
83
297
40
71
236
34
194
116
79
100
206
22
15
176
11
123
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.43
22 0.4
3 -0.57
5 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 3 acceptor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00C6C5280000000D

>  <PUBCHEM_MMFF94_ENERGY>
11.8066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18202275944149905039
13024252 1 16951681604606597250
13839132 238 18187938239403714892
15775835 57 18131079272085521292
16945 1 18262797500690957803
170605 34 18261955129024445973
18342897 96 18335702719589248365
19837323 101 18410299116050713161
20281407 28 10879999051273266508
20653085 51 18341060622492124232
21028194 46 18408611365765614364
21524375 3 18333726888435414476
21930827 45 17243050931810484619
23211744 41 18334868211590831746
23402539 116 18262790908143265231
305870 269 17895751786134713018
5084963 1 16515979059765561939

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.32
1.92
1.2
2.37
0.67
0.37
2.83
-0.96
-0.43
-0.23
-0.23
-0.48
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.772

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
