6436990
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.9615    0.4061    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.0574   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.7336    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    0.5068    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -0.6925   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -0.1207   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -0.1535    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    1.1420   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -0.1906   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.3966    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.0213   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    0.5181   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -1.6451    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.8253    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.6520   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    1.4051    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -1.1248   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322   -0.9989   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096   -0.1792    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    0.2965    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067    1.1542   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.2010   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637    2.0395   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    1.1636    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521   -0.7908   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -0.2908    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    1.2874    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.9584   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436990

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.14
11 -0.29
12 0.14
17 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062387E0000001E

>  <PUBCHEM_MMFF94_ENERGY>
11.9242

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 14779268592247252357
11062470 55 18334579057339066410
11401426 45 18130787880060842690
114248 4 18131070441880530987
117890 112 18040997349721500564
12714333 28 18411418418909030968
12815109 37 18272652350549211864
14123238 8 14490190526758129146
1420 363 9439404648521635792
14251718 22 17632856447331310879
15048467 5 17894911836492152556
15242439 84 18272651263785303618
15501527 16 18113900451105734485
17834072 33 14261345877587488904
17834072 8 18342735217730654589
17834076 25 18410293618281584102
18342897 14 16587743144138199885
187816 3 17060340729842580667
200 152 16487257664337645547
20279233 1 18341622524584632947
20281389 69 17385719175864890573
20621476 66 18261396581966904437
20645477 56 18259703398409947553
20645477 70 18130230345877156839
20724930 69 17530683203949091281
20767249 13 17203891859694472186
20767249 213 17530682105038960629
22485316 2 18411699893648598675
23402539 116 18186515527128767502
23402655 69 18059853927072365261
42788 4 18040154028328671824
49783359 22 9943803383414103549
57483677 66 12895358776420196252

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
12.85
0.96
0.82
0.75
0.11
-0.05
3.56
-1.37
-0.74
-0.1
0
-0.03
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.127

>  <PUBCHEM_SHAPE_VOLUME>
146.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
