2478
  -OEChem-09272320583D

 28 27  0     0  0  0  0  0  0999 V2000
   -4.5170   -0.1564    0.0102 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.1563    0.0109 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.4873   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -0.4872   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -0.7979    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.8337   -1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.8017    1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    0.8298   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.4404   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.4403   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.3894   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.3893   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    1.3818   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -1.3818    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.1048    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.0989   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.0858   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.1175    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -1.0381   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -1.0141    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.0158    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.0363   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    1.9547    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    1.9294   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    1.1586    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -1.1587    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -1.9520    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -1.9322   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2478

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
81
38
83
54
18
78
44
52
87
76
2
23
82
7
45
39
21
74
41
48
6
72
75
33
90
50
4
67
92
3
42
47
27
95
69
79
86
20
62
46
22
94
85
8
80
31
93
32
61
30
89
14
53
49
28
60
73
51
35
15
9
57
68
91
84
13
10
34
65
26
40
66
77
36
29
25
43
11
71
88
55
16
24
56
63
5
64
17
12
19
37
58
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.38
11 0.28
12 0.28
13 0.11
14 0.11
2 1.38
3 -0.46
4 -0.46
5 -0.65
6 -0.65
7 -0.65
8 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000009AE00000001

> <PUBCHEM_MMFF94_ENERGY>
7.0724

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.332

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18202003240034378769
10912923 1 17132114653832644251
11287383 113 17385447652079068800
12091667 2 18413671309675940975
13533116 47 18272651200194815610
14123238 8 18410573998036353085
1420 363 18186806876293437331
17834072 33 17917708015355074622
17834076 25 18260830384700922965
17844677 252 17989489619052989241
20281389 69 18340768152943000737
20621476 66 18264210219448218461
20645477 70 18260831454422631986
220451 1 18131358517721095247
23081809 10 18410575084663092037
23402539 116 18272928315357279509
23557571 272 18114747005938699820
42788 4 18410575080552760437
522135 26 18334859412078262582
5374978 207 17846493730294143376
542803 24 18040998444584557709
57483677 66 18341891874842312774

> <PUBCHEM_SHAPE_MULTIPOLES>
260.6
15.8
1.12
0.95
0
0
0.02
0
0.11
0
-0.01
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.55

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$