5362620
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.6295   -1.5926    0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    1.6931   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.3499    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.8060   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.8140   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.6930    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -2.1459    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.1333    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.5496   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.9339   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -1.7385   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128    2.4996    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    1.8411   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    0.2137    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.3589    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    2.8020   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    1.0923   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -0.8439   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -0.6781   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    2.1243    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.3219    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.1774    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -2.9667   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.1144    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.0827   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.6948   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.1121    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.3172   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -2.4797   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5362620

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.45
20 0.15
24 0.15
29 0.06
4 0.14
6 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051D3BC00000055

>  <PUBCHEM_MMFF94_ENERGY>
8.2691

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18264483997057219907
14251717 144 17619058878021289407
15775835 57 18339371789690423261
16945 1 18338798892730141276
20201158 50 18268707212539453932
20645477 70 17326602009437572791
23552423 10 18334859428435582349
241688 4 18409730702825142385
2748010 2 18339636853639319949
2897 32 17976259028121296438
66348 1 18411415150349312951

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.98
2.63
0.85
0.21
0.37
0.02
1.17
-0.36
0.66
0.07
-0.1
-0.09
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.486

>  <PUBCHEM_SHAPE_VOLUME>
138.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
