10883
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.4160    0.1214   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -1.7297    0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.3709    1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.1145   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    0.0916   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    0.3631    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -0.9786   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.3903    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.5961    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.6312   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -2.0218   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.2728   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -0.0767   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.9928   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175    0.5509    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.4628    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.6871    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    1.5182   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    2.4810    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    1.8668    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    1.4927   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    2.4892   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10883

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.57
3 -0.57
4 0.06
5 0.06
6 0.45
7 0.66
8 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002A8300000005

>  <PUBCHEM_MMFF94_ENERGY>
7.4485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16877952628493203623
12897270 3 13182439050619122229
14390081 3 18342459209983606529
15775835 57 18273213109964200472
170605 34 18342740697649800029
18342897 96 18272650185764628836
19837323 101 17489026079711164910
20211469 16 10737280238680476144
20653085 51 18059303161777599964
21028194 46 18202286934997543540
305870 269 18411415090488757130

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.57
1.68
1.08
1.51
0.16
-0.04
3.36
0.44
0.24
0.07
-0.33
-0.28
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.957

>  <PUBCHEM_SHAPE_VOLUME>
118.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
