6427119
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
    0.0254   -0.6645    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    1.2837   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.2466   -0.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6910    0.3849    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.0063    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.2763   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.1246    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.1273   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -0.6288    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.1122   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    0.1083    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    1.5900    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -1.3320   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    0.1696   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    1.4763    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    1.0825    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.4098    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.3523   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.2308   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.1008   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.2066    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.2179    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    0.2619    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -2.5274   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -2.3498   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -2.6160    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -0.4092    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289    2.1109   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.9694    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    1.8398    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427119

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
292
97
318
209
244
300
294
146
315
184
206
268
102
118
279
264
144
192
251
25
218
170
301
246
214
228
54
198
317
234
285
232
322
174
267
262
114
229
277
151
156
299
87
186
297
65
275
272
70
257
311
119
133
201
273
120
276
258
271
321
213
305
183
159
288
105
121
193
226
255
164
7
324
307
60
303
199
100
180
95
274
248
122
85
304
91
150
48
172
24
49
291
263
308
187
43
175
166
71
233
131
84
142
162
236
197
41
238
92
217
163
302
126
101
223
81
115
109
200
149
58
111
283
323
160
220
243
26
225
125
139
108
157
205
231
295
32
247
158
113
320
93
284
99
316
254
169
141
309
96
222
153
5
47
55
173
239
154
69
310
21
130
227
73
107
76
290
6
296
137
132
83
28
34
245
235
88
266
194
190
182
75
155
280
59
50
256
80
128
94
224
117
20
12
208
148
168
51
249
282
8
211
195
298
188
207
103
167
176
140
57
325
129
185
189
270
177
191
259
219
152
314
286
30
215
210
52
313
178
135
161
171
196
40
136
319
9
253
74
90
145
281
221
241
78
289
67
203
252
240
17
242
143
10
72
216
127
56
202
45
77
116
147
68
29
64
98
134
15
19
260
204
44
306
138
261
42
230
66
287
53
269
61
46
312
62
31
123
36
35
106
278
23
79
250
22
2
89
265
179
39
63
165
33
82
11
86
27
293
110
16
112
212
104
38
18
13
4
124
37
14
181
237
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
11 -0.29
12 0.14
2 -0.57
27 0.15
5 0.28
8 0.71
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006211EF00000061

>  <PUBCHEM_MMFF94_ENERGY>
22.3352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410295787456508829
12032990 46 13262401046465092336
12932764 1 17603866719257935132
13214271 11 17704064127265355976
15375358 24 17489867124528285024
15775835 57 18408605846558435962
17041 49 18261111880973557348
18186145 218 17417547842512433598
18342897 55 15051726495673626124
190213 19 18041003933795270561
19026448 4 17418100918283268006
19422 9 17676498279930212131
20279233 1 17632582655703141046
20645464 45 18060699494221100907
20645477 56 18201725037564486457
20645477 70 15647325368692156594
20715346 28 17203058455481662447
21499 59 15051723227419759128
22943178 12 17561093509277084726
23380061 50 17846781797249256531
23402539 116 18201707440719542756
23532345 1 15841552968241171312
23557571 272 18060149763945025236
23559900 14 18202009794344565382
3248919 1 18412547630014087063
77492 1 17822015340915169926

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.4
1.41
1.19
2.99
0.32
0.26
-1.08
-2.21
-1.85
-0.04
1.29
-0.1
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.16

>  <PUBCHEM_SHAPE_VOLUME>
147.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
