87598
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.9530   -0.1715    0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    0.0642   -1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    0.9954   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    1.0664    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.4483   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -0.3309    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.2723   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -1.0969    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -1.3665   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.0158    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    1.5909    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    1.4361   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.7166    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    2.1077    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.0578   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -0.4387   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -0.6897    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -1.2976    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566   -0.4726    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -2.0592    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.7969   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -2.1849   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.9524   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    0.9421   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    1.7660    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    1.4010   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  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>
87598

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
3 6 9 10 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>
0001562E00000044

>  <PUBCHEM_MMFF94_ENERGY>
13.9445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271231798700836833
11062470 55 17458617926209545309
12897270 3 17967809427380305779
12932741 1 18337103471437889868
12932764 1 17531809039183744785
14128692 85 17749397013353707567
14325111 11 18412542093896220232
15310529 11 18130783447575510852
20281407 28 18272089426661103835
20653085 51 11095883812769449615
23552423 10 18269836423918972158
29004967 10 18130783451691039296
305870 269 11743842421755961772
3248919 1 18341601577839011976
5084963 1 17845929620119413552

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.22
1.3
0.99
0.54
0.08
-0.07
0.97
0.32
-0.06
0.01
0.1
0.1
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.5

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
