5352696
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    3.1646   -2.1840    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.3026   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.5671    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.9706   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129    0.9008    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.9083   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.9225    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -0.4742    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -1.2647   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    3.2905   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.5919    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    3.2414    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -1.0633    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -2.3841   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -1.0714   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.5095    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -0.8326    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -1.5891   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.0490   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.8753    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    1.2666    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.9930   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.6257   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -0.3753    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -1.9905    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -2.2551   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    3.9751   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    3.6943    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -0.7762    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -1.2118   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.4601   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    4.2628    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    2.7464    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    2.7466   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -0.4203    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  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
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352696

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.5
26 0.15
35 0.06
4 0.14
5 0.14
8 -0.12
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
4 5 6 8 10 hydrophobe
5 2 3 4 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>
0051ACF8000000E2

>  <PUBCHEM_MMFF94_ENERGY>
16.1812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18413107243020466954
12507560 14 18410007724206142699
14251711 518 17840029872790482749
14817 1 13215794930238242924
15775835 57 17764881577384237637
17041 49 18409740538680071515
17357990 137 17844539996314550271
17841504 4 18333732450586790035
20379382 53 18116989090625921406
20388701 513 18125161532784640019
20539784 86 18042971058760472387
20671657 1 18196095670862854045
21041028 32 18408600344826746248
21130352 189 18411412895591488495
21524375 3 17549833629808875917
21665062 11 18339090383823592657
2748010 2 17555180150969614950
305870 269 17906166613576234032
31174 14 18189054364413624859
4175511 71 18411704287505481718
430814 3 17695357257856792933
58734987 91 17331666956435802696
6992083 37 18059557118577572774
81228 2 17830989383349446264

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.95
3.45
1.2
5.38
3.94
0.28
-2.6
-1.84
-2.36
-0.05
0.1
-0.49
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.405

>  <PUBCHEM_SHAPE_VOLUME>
164.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
