5364729
  DSViewer          3D                             0

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.8011   -0.1147   -0.1601 O   0  0  0  0  0  0  0  0  0  1
    0.3288    1.8025    0.4303 O   0  0  0  0  0  0  0  0  0  2
    1.5094   -0.2743    0.1141 C   0  0  0  0  0  0  0  0  0  3
    2.6668    0.3236   -0.2234 C   0  0  0  0  0  0  0  0  0  4
    1.3423   -1.7202    0.4766 C   0  0  0  0  0  0  0  0  0  5
    0.3061    0.6109    0.1566 C   0  0  0  0  0  0  0  0  0  6
   -2.0363    0.6091   -0.1651 C   0  0  0  0  0  0  0  0  0  7
    4.0111   -0.3180   -0.3598 C   0  0  0  0  0  0  0  0  0  8
   -3.1399   -0.3277   -0.5292 C   0  0  0  0  0  0  0  0  0  9
   -4.1871   -0.5912    0.2600 C   0  0  0  0  0  0  0  0  0 10
    2.6686    1.3888   -0.4507 H   0  0  0  0  0  0  0  0  0 11
    2.2826   -2.1959    0.7667 H   0  0  0  0  0  0  0  0  0 12
    0.6667   -1.8239    1.3329 H   0  0  0  0  0  0  0  0  0 13
    0.9203   -2.2778   -0.3657 H   0  0  0  0  0  0  0  0  0 14
   -2.2002    1.0542    0.8233 H   0  0  0  0  0  0  0  0  0 15
   -1.9847    1.4088   -0.9128 H   0  0  0  0  0  0  0  0  0 16
    4.4381   -0.0658   -1.3360 H   0  0  0  0  0  0  0  0  0 17
    3.9838   -1.4075   -0.2890 H   0  0  0  0  0  0  0  0  0 18
    4.6844    0.0623    0.4143 H   0  0  0  0  0  0  0  0  0 19
   -3.0811   -0.8169   -1.4979 H   0  0  0  0  0  0  0  0  0 20
   -4.9586   -1.2815   -0.0635 H   0  0  0  0  0  0  0  0  0 21
   -4.2942   -0.1285    1.2348 H   0  0  0  0  0  0  0  0  0 22
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  6  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  7  9  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364729

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
39
44
14
45
35
47
43
21
24
19
46
7
2
49
37
16
26
34
33
5
23
15
22
31
28
41
12
30
40
29
36
25
38
6
27
3
4
20
18
42
9
10
17
11
32
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.3
11 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.12
4 -0.29
5 0.14
6 0.71
7 0.42
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051DBF900000001

> <PUBCHEM_MMFF94_ENERGY>
12.2485

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17560802142942997557
11062470 55 11530482233267058462
12032990 46 18342179955473183606
12932764 1 18059840762786528501
14252887 29 17917722296052970006
14325111 11 18334293141218368151
20201158 50 18259987076225203715
20645477 70 18262789650061011735
21293036 1 18335142007429514348
23552423 10 17973159530644191162
265663 24 14996278137064159488

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.9
1.31
0.7
2.76
0.04
-0.01
1.53
-0.82
-0.31
0.26
0.02
0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.444

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
