13526
  -OEChem-05072407103D

 27 26  0     0  0  0  0  0  0999 V2000
    0.4457   -0.4714    0.9782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    0.1101   -0.6386 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   -0.3580   -0.1645 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -0.5407    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.1427   -0.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.3875   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.1498   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.2056    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -0.0796    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931    0.1353   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915   -0.4463    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    2.2509    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -0.9000   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.8357   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    0.5506    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.1935    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -1.0851    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.6486    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3598    1.1425   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356   -0.5933   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247    0.0179    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    0.5661   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1643   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -0.6781    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    2.0268    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.5195    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    3.0976   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13526

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.48
11 0.28
12 0.28
2 -0.46
3 1.49
4 -0.55
5 -0.55
6 -0.7
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 6 acceptor
4 2 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000034D600000001

> <PUBCHEM_MMFF94_ENERGY>
10.3117

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18409168844405395923
12815109 37 15482666875424574739
14115302 16 17561364019360388038
14123238 8 18059855052221941059
14251718 22 13542459878412140179
17802600 8 18259982656598425845
17834072 33 18271524299581224287
17834076 25 17131830962763507114
18186145 218 17895186736126925995
20606313 2 18410576205908272352
20645477 70 18411422808302472935
212847 35 17749111097117120860
22485316 2 16271923805496176695
23402539 116 18408597063809322951
23557571 272 16343709793949206976
42788 4 16877943824137372315
58051976 378 18342739594423862983

> <PUBCHEM_SHAPE_MULTIPOLES>
240.89
12.26
1.33
0.99
14.45
0.86
0.06
0.02
0
-1.74
0.07
-0.2
-0.18
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.012

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$