15437
  -OEChem-05042412233D

 27 26  0     1  0  0  0  0  0999 V2000
    3.0175   -0.7655    0.6675 S   0  0  1  0  0  0  0  0  0  0  0  0
    4.3020   -0.6983   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    0.1367    0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.0195   -1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.2992   -0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.1612    0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    0.6161    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.9511    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    0.5716   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    0.4282    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -2.0659   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -0.0002   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.3312    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    1.9868    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    2.1260    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    2.7873    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    0.5370   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    1.4779   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.2591   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.4141    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -2.0327    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.0188    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -2.0670   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.1588    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   -1.2811    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -0.3287   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    0.4871    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  3  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15437

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.11
10 0.33
11 0.19
12 0.78
13 0.3
2 -0.5
20 0.06
24 0.37
3 -0.09
4 -0.57
5 -0.51
6 -0.73
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00003C4D00000003

> <PUBCHEM_MMFF94_ENERGY>
20.08

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18272649065010260213
14251717 144 18410856538307839234
14252887 29 17346607348072616486
14344429 50 18342178877832044188
14350558 41 18335424543115622850
15477762 27 18260831471211773250
17834074 16 18260272958086520427
18186145 218 18341890822485420613
20201158 50 18261114041236541002
20645477 70 18412825789471386215
20671657 53 18336549305183049768
20871998 22 18057328288744494678
21730867 7 18334855052037740664
22485316 2 18412260679634490731
2255824 54 18271247226402887288
23402655 69 10881397638674883315
23557571 272 17167858639196752071
23598291 2 17989198295800502533
42 15 18412265017219078987
522135 26 18410294713851698553

> <PUBCHEM_SHAPE_MULTIPOLES>
243.81
8.56
1.45
1.05
10.28
0.18
-0.34
1.52
0.52
-1.86
0.13
-0.12
-0.14
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.836

> <PUBCHEM_SHAPE_VOLUME>
156.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$