7826
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.1401   -1.1314   -0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.1126    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.1004    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.4740   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.9548    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.3558    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    1.1391   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -1.0068   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    0.0128   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -2.2997    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.3262    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    1.7441    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    1.2646   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.1782   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    2.7733   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    2.4117    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.2813    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -1.1366    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    0.7509   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    1.7966   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -0.2521   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.5923    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -1.6797   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -2.5315   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -3.1363    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -2.1544    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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  9  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
 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>
7826

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 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>
00001E9200000017

>  <PUBCHEM_MMFF94_ENERGY>
4.7757

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18336551637266265803
14251717 144 18339076103163088207
15757776 16 18410289237531162207
18185500 45 18412832360565432341
20201158 50 18261112993332962483
20645477 70 18200313355182247871
20653085 51 8790587247886535540
20724930 33 18049720720178253906
23552423 10 18335433330650443445
449060 23 17987256480940296228
8199 65 18410012182176376623

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.94
2.07
0.83
3.75
0.55
-0.01
2.24
-0.27
-0.96
0.12
0.11
-0.11
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.393

>  <PUBCHEM_SHAPE_VOLUME>
124.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
