87166
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.1914    0.2692   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    1.0057    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -1.3156    0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.0527   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.4753    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.2451   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.4289    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -0.1586    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -0.6986   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -1.4917    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.2650    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.4946    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -1.5517   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.8586   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.9367   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    1.6865    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    2.4149   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -1.0845   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.4760   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -0.5270    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.8542    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586    0.6135    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.1197    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.6911   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.7303   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -1.4081    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074   -1.8083    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989   -2.2728    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.1915    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    2.4795    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    1.5974    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.8308    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.1298   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.6263   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -2.1586   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87166

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.56
12 0.28
13 0.28
2 -0.56
3 -0.56
7 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
4 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0001547E00000086

>  <PUBCHEM_MMFF94_ENERGY>
28.0453

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 27 15285349639627054553
12032990 46 18408606933148134511
12932764 1 17823695270033583268
13237642 15 18337950190065232953
13296908 3 18260544498455325781
13571099 22 11458422423136866420
14251710 61 18335144159118861503
14251718 22 18040444286967359150
14252887 29 18410295838880007105
14445660 50 17132116866304940343
15880784 105 18273219729020610851
177051 138 18259988167062260303
17834072 32 11599464459708998699
17834072 33 17749118789857248454
18186145 218 18188204299743053405
19026448 4 18334286544270187261
20621476 91 17827621854011203835
20645477 70 18129365043168352383
20671657 53 15864346995631732525
21061003 4 18059852853336010905
21079973 296 18040718121123254347
22169311 21 17968647238219031551
22485316 2 18408603686854485115
22959321 4 18341611494950081996
23402539 116 14201385089414855847
23532345 42 17894910745607233164
23557571 272 18040981930694378509
23559900 14 18260260815833743844
25610 137 18343301483156417249
449060 50 18337949095091386060
5104073 3 18340201903868906881
6430166 295 11455897936065719023
9882013 296 18271807968721824745

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.61
1.66
1.07
3.48
0.03
-0.01
3.18
2.37
-0.78
0.19
0.28
-0.01
1.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.522

>  <PUBCHEM_SHAPE_VOLUME>
160.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
