5320191
  DSViewer          3D                             0

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.4594    2.1495   -0.1627 O   0  0  0  0  0  0  0  0  0  1
    0.8683   -2.1532    0.1230 C   0  0  0  0  0  0  0  0  0  2
   -0.6134   -2.1833   -0.2678 C   0  0  0  0  0  0  0  0  0  3
    1.5762   -0.9214   -0.3683 C   0  0  0  0  0  0  0  0  0  4
    2.9166    1.1737   -0.0545 C   0  0  0  0  0  0  0  0  0  5
   -1.4103   -1.0807    0.3703 C   0  0  0  0  0  0  0  0  0  6
    2.2201   -0.0615    0.4347 C   0  0  0  0  0  0  0  0  0  7
   -2.1396   -0.1924   -0.3207 C   0  0  0  0  0  0  0  0  0  8
    1.9779    2.3701   -0.0689 C   0  0  0  0  0  0  0  0  0  9
   -2.9364    0.8993    0.3148 C   0  0  0  0  0  0  0  0  0 10
    0.9657   -2.2523    1.2116 H   0  0  0  0  0  0  0  0  0 11
    1.3644   -3.0278   -0.3153 H   0  0  0  0  0  0  0  0  0 12
   -0.7078   -2.1523   -1.3607 H   0  0  0  0  0  0  0  0  0 13
   -1.0404   -3.1407    0.0549 H   0  0  0  0  0  0  0  0  0 14
    1.5639   -0.7420   -1.4406 H   0  0  0  0  0  0  0  0  0 15
    3.7770    1.3793    0.5922 H   0  0  0  0  0  0  0  0  0 16
    3.3150    1.0125   -1.0634 H   0  0  0  0  0  0  0  0  0 17
   -1.3904   -1.0268    1.4561 H   0  0  0  0  0  0  0  0  0 18
    2.2290   -0.2342    1.5080 H   0  0  0  0  0  0  0  0  0 19
   -2.1681   -0.2537   -1.4057 H   0  0  0  0  0  0  0  0  0 20
    2.5097    3.2629   -0.4130 H   0  0  0  0  0  0  0  0  0 21
    1.5839    2.5761    0.9321 H   0  0  0  0  0  0  0  0  0 22
    1.1293    2.2027   -0.7411 H   0  0  0  0  0  0  0  0  0 23
   -2.8487    0.8965    1.4056 H   0  0  0  0  0  0  0  0  0 24
   -3.9952    0.8034    0.0557 H   0  0  0  0  0  0  0  0  0 25
   -2.6091    2.1780   -1.1233 H   0  0  0  0  0  0  0  0  0 26
  1 10  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  7  2  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  2  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
72
29
51
47
62
25
7
21
10
85
63
54
18
39
68
33
28
23
37
70
48
2
67
71
34
83
20
3
65
24
75
32
79
58
49
27
76
84
12
15
36
44
30
80
38
61
73
4
64
19
77
22
57
42
59
56
16
50
45
52
13
60
86
53
8
46
9
81
55
43
69
26
82
14
40
5
17
78
66
31
74
11
35
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.42
15 0.15
18 0.15
19 0.15
2 0.14
20 0.15
26 0.4
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
4 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00512DFF00000001

> <PUBCHEM_MMFF94_ENERGY>
0.0899

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18411699889390197338
13618510 140 18410575080384364700
15775835 57 18410580616633918080
19973954 147 18338518659083323182
20304884 271 18339926020854932961
20605781 55 18340481257099987592
20606313 2 17834390125506129181
20653085 51 18340779216303936410
20671657 1 18411139095774401598
21524375 3 18412542141088431266
59345606 82 18268428121227959712
66348 1 17691124833748112520
8050 44 18336538335673305429

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.78
2.91
0.69
0.09
0.36
-0.01
3.2
-0.14
0.09
0.14
0
-0.05
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.811

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
