5367679
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.3049   -0.1508    0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    1.7358   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -0.6528   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -0.0107    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.3599   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.5441    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    1.0419   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.1678   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -0.8526    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.9714    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    0.4483    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.3026    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -1.9301   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.5734    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -0.7386   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -1.6718   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    0.9906   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    0.1120    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -0.7067   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7775   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    1.6046    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    0.1075    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    2.0790   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.1877   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -1.8486    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5190   -0.3749    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582   -0.9697   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -1.2741    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   -1.0469    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    1.0156    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -1.3190    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -2.9550   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -1.6848   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.9073   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367679

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.14
11 -0.29
12 -0.14
14 0.71
2 -0.57
23 0.15
24 0.15
3 0.14
30 0.15
31 0.15
5 0.14
6 0.28
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051E77F00000009

>  <PUBCHEM_MMFF94_ENERGY>
8.5505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 10015586107860527035
11858739 19 18272087158754893518
12714333 28 10737281351430141347
12815109 37 13398633857383059755
12916748 109 17167858669082389036
13533116 47 18202282490139285754
14123238 8 12251898200920257737
1420 363 17167865275010849371
14251752 14 18334852771774278725
14251764 18 17346597513019332967
16079462 125 12247681530873036323
17834072 8 17531249456890891490
17834076 25 12612749120720492401
187816 3 17240482515866704649
19784866 140 18114176415449279585
200 152 18413105048271267872
20605781 2 8574712399085129167
20621476 8 18040713624788406437
20645477 70 18408041789194658950
20767249 213 8574713503340045647
21150785 3 16588033415672318982
21354914 41 17967531276692444905
21652331 79 9007056864170814870
220451 1 18060421351822579079
23035841 295 18113335323809492755
23402539 116 18410849945527628885
23536379 177 18342459235943100233
23557571 272 16443058370817116935
23559900 14 18262799691884193904
270888 7 8789724093649362126
33532 11 18411418423737391347
42788 4 18260828215731986421
465052 167 18272374191261166094
522135 26 12396294855810248568
5374978 207 15626222412356140922
57483677 66 18411134749109274927
59345606 91 9655576309917831243

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
15.73
1.36
0.8
11.19
0.25
0.02
6.68
0.01
-1.6
-0.17
-0.21
0.03
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.448

>  <PUBCHEM_SHAPE_VOLUME>
172.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
