5283325
  -OEChem-10012102373D

 23 22  0     0  0  0  0  0  0999 V2000
   -2.3719    1.6709   -0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -0.7017    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.5411   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    0.8121   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    1.6000    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -1.2427    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.8726   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.5745    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    0.8496    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.9161    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -1.0344   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -1.3906   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.6019   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.1717    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.0304   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.3444    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725    2.6715    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    1.4345    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.3027   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.7876   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.7128    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -1.2411    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    1.1273    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283325

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
16 0.15
20 0.15
23 0.06
3 0.14
6 -0.29
7 -0.29
8 0.2
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00509DFD00000002

> <PUBCHEM_MMFF94_ENERGY>
-1.5201

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18412544314483846602
10857977 72 17168442492735020355
12162725 195 18411132515662815075
12932764 1 18335433317797462907
13618510 140 18411699876611219220
14325111 11 18411139147071182138
14390081 3 18410294696540083875
15775835 57 18271529779068106249
170605 34 18410013238611503674
19973954 147 18339085873902157771
20653085 51 18270973344775349323
21028194 46 18411426132628148594
305870 269 18260541212969063178
8050 44 18409722933271820125

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.68
1.91
0.71
0.72
0.31
0.01
3.24
0.46
0.36
-0.13
-0.06
-0.01
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.174

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$