22096564
 OpenBabel05082101323D

 42 44  0  0  1  0  0  0  0  0999 V2000
    4.7911    1.1257    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.5511    0.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2281   -0.8680    0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2697    0.5642   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.1165   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.8154    0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0243   -1.7582    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -1.3768    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.7088    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7715   -0.1411   -0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4006    1.6311    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -1.3906    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    0.7500   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.7111    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.1124    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -0.2702   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.0915    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.4083   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816    0.1686   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.7188    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -2.5762    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -2.1953   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.4362    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -1.3825   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -0.2467    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.6236    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    2.6174    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    1.5127    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -1.3346    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -2.3349    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.5969   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.9679   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -0.1297   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    2.6910    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    1.6123    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.7433    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.2119    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    1.9892   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.5298   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -0.1891   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -1.2354   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    1.9643    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22096564

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.19
11 0.09
12 -0.2
15 0.38
16 0.09
17 0.1
18 0.1
19 0.1
2 -0.19
25 0.1
29 0.1
3 -0.19
30 0.1
4 0.09
42 0.4
5 -0.2
7 0.09
8 0.09
9 -0.19

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 4 13 14 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
01512AB40000009A

>  <PUBCHEM_MMFF94_ENERGY>
61.8659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341333309913487008
10751810 167 12607414316193665842
11132069 177 17967813851101766174
11543360 7 17131825503875742357
12173636 292 18339079289928445701
12403814 3 17603581924545993045
12491281 212 18340216180688039673
12932764 1 17677049032076415922
13024252 1 13984665820068169691
13214271 11 18130503119249573268
13296908 3 17703793591496332935
13764800 53 18338809952228529483
14144814 61 18335139769540660523
14289901 80 17703790310146846871
14787075 74 18049725418703410835
15196674 1 18410572872754928170
15536298 74 18409729547848250146
15775835 57 18259705597063957538
16945 1 18333736797330849479
18186145 218 18336267846953626740
19422 9 18059572447315384131
200 152 18339630192097752999
20510252 161 18272376360483063499
20525323 117 18341328916441193231
20528008 55 18334287669562051231
21501502 16 18341046303066157699
22802520 49 17844547516876339934
22854114 111 18187364303324974458
23402539 116 18201993344377026876
23557571 272 18198912585473254598
23559900 14 18342737369741521394
26918003 58 14201392794132711836
2748010 2 18051121790387147571
296302 2 18259701198801194655
474 4 17749956686537479340
5104073 3 18334857194983783666
537710 114 18260833704578722127
57812782 119 13912320179062510762
633830 44 18202006469259032959
7364860 26 18337105653941139978

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.37
1.75
1.16
3.66
0.05
-0.45
1.5
0.04
-0.24
0.41
0.08
0.14
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
672.109

>  <PUBCHEM_SHAPE_VOLUME>
191.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
