10890
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.4632    0.8408    0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -1.4535    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.1511   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    1.4227   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.9908   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    1.2205    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.6233    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.1821    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.4399   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -0.3770    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -0.4482   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.1560   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.3613   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.7973    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    2.1982   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -1.8635   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.3072    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.5080    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.1744    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.4467    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.1584    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740    0.1110    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -0.2276   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -1.5144    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    1.4272   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    0.5875    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.0155   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -1.4479   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -0.5506   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10890

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
6 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002A8A0000007A

>  <PUBCHEM_MMFF94_ENERGY>
14.9924

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 15357693072344218828
12897270 3 18336254669967790156
12932764 1 17560506348624417146
13380535 21 18196940959202874745
14325111 11 18335414639137283688
14993402 34 17603310366627572510
15310529 11 17095793352671981883
15775835 57 17676206844971782564
17834069 15 8935003672262901076
18511873 20 13183025120122957167
20201158 50 18260821614414926875
20281407 28 18409161134680513275
207724 885 14333403471598952179
21061003 4 18343580776490058825
21293036 1 18260833726053643012
22096605 113 15502380062311629588
23402539 116 18411135793556383388
23552423 10 17972308525766282499
25610 137 18334296499988606905
449060 23 18130785685221700447
528716 315 18334013878271199285
53428517 58 16298390188099823738
57812782 119 13334734635064537819

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.31
1.32
1.08
0.86
0.15
-0.17
-1.25
-0.8
-0.58
0.05
0.32
-0.04
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.691

>  <PUBCHEM_SHAPE_VOLUME>
136.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
