560255
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.5137    0.0068   -0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    1.5896    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.4585    0.3331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9085   -0.5963   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.6403   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -1.7783    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    0.6817    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.8342   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    0.0524   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -0.9720    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.1861    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -0.9147   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -1.3886    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.4355   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.6131   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -2.5985    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.0324   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -1.7465    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    0.4774   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.0785    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.4545   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.0570   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -0.2002   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.9979    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -1.9704    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -0.7448    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  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
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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>
560255

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00088C7F0000002A

>  <PUBCHEM_MMFF94_ENERGY>
8.2816

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18269275823265052891
10857977 72 18340194254521323193
11062470 55 16515682234369662724
12897270 3 18334571300554185886
12932764 1 16701727277212365910
14128692 85 18188212108220243119
14325111 11 18408321064762764852
20201158 50 18259703402383583923
207724 885 9511457840281161566
21061003 4 18340488958319390225
21293036 1 18187086178343483980
22959321 4 18334573508521044250
23235685 24 18408598171414986966
23552423 10 18122342372128597846
25610 137 18410859884007988128
29004967 10 18335417959073046465
3312278 4 18410011018477103113

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.6
1.45
0.8
0.78
0.27
-0.01
0.31
-0.11
-0.04
-0.23
-0.26
-0.08
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.337

>  <PUBCHEM_SHAPE_VOLUME>
124.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
