8908
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.9318    0.1902   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.4800    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    1.1282    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.4245    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    0.2801   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -0.8896    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    1.0328   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -0.6785   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.2355    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -1.7324    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    2.0494    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.4483   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.2233    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    1.1045    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6476   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.0182    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -1.6420    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.2928    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.2932   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    1.9606   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -1.5972   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    0.1200   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.4358   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -2.1517   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -2.0925    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -2.0623    1.0531 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  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  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  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8908

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
7 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000022CC0000008E

>  <PUBCHEM_MMFF94_ENERGY>
13.8862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 7997974583037218407
10857977 72 16343989108910678129
12932764 1 18200325337402485977
14390081 3 10951759746911615097
177051 138 18343867701416212631
17834072 14 18188193373446479213
20201158 50 17748827410148006259
20211469 26 18411411791574033183
20645477 70 17821730554597964035
20653085 51 8286197275334078133
20711985 344 16589707829920608900
20742870 56 15936399031433307384
20828058 19 18410851023685531423
22485316 2 18273208716713420335
22959321 28 10951779594372572063
3248919 1 17894920624010940841
581208 293 18408038524581521194
9882013 296 16773508975256752611

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.3
1.35
1.07
1.18
0.33
-0.05
2.05
0.3
-0.33
-0.02
0.28
-0.09
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.857

>  <PUBCHEM_SHAPE_VOLUME>
124.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
