6365451
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.9429    0.6739    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -0.1708   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.2133   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.0601   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.3625    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -0.2136   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.0894    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    0.9897   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    0.2510    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    1.3916    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.7280    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.3102   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -1.6143    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.1506   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -1.0883   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.0238   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.9030   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -1.6125    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -2.2079    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -1.1233   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.3086    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    0.7449    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -0.2603    2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    1.9080   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    0.8585   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.1174   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.4892    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    2.1251    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    1.9414   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.6319    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.4465    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -2.1684    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -2.1980   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365451

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 0.42
12 0.66
13 0.06
2 -0.57
27 0.15
28 0.15
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0061210B0000009E

>  <PUBCHEM_MMFF94_ENERGY>
10.46

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.314

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18342182159165829388
11615756 56 15502382231106590542
12119455 92 15502369058811216834
121448 382 18334579070298140162
124424 183 12324241689298014470
12892183 10 11170211894435276556
14251732 17 14490735846324390260
14251740 57 16053194839373974679
14251764 30 15841006571065426934
15527383 91 13901908916550016170
15775835 57 16950279581463291375
17834069 15 8502378819107195226
18186145 218 17023757705980337666
18511873 20 9511460013624251702
19766037 51 17418091031247498971
20281407 28 16343702101773393074
20523700 14 18200026244754517055
20871999 31 18271238340374092853
21061003 4 15195566788288135568
21947302 44 13768207125791136091
23382010 3 18341334470097437032
23402539 116 18410014308664898268
23419403 2 17625275482209220706
23503958 8 10807636896588230060
23557571 272 18057587781941642736
305870 269 11674868983625095193
328317 168 18040722506369402236
3323516 105 17131547357889264864
351380 180 14779545724832646582
4175511 71 11312052166867248058
528716 315 18413109454902237385
548570 60 15068620495997386206
58999712 33 12468631755296606076
59345606 45 18341620342820075652
59345606 63 9007060145356705692

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.69
1.6
1.46
4.39
0.04
0.13
0.52
-3.46
-0.6
0.15
-0.12
-0.1
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.066

>  <PUBCHEM_SHAPE_VOLUME>
160.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
