59320135
  -OEChem-04262408133D

 24 23  0     1  0  0  0  0  0999 V2000
    1.5522   -2.2127    0.4019 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.5882   -0.0663 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    1.7684   -0.4084 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1109    2.0842    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -0.5062   -1.5534 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.4675    0.0263   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -0.0941   -0.1077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7455   -0.4952    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.0719   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.8763    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.4013    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.4356    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.5874    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -0.0937    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    1.0094   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -0.5571   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -0.6541    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -1.4884   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.0758   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.4066   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -1.5221    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    0.0131    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -0.2912    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.4005   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
59320135

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 0.68
11 0.91
12 0.27
18 0.45
19 0.45
2 -0.34
20 0.45
23 0.36
24 0.36
3 -0.9
4 -0.9
5 -0.85
6 -0.99
7 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0389274700000014

> <PUBCHEM_MMFF94_ENERGY>
16.6763

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988924457233322303
12932764 1 18335995254644731719
14344429 50 18408891736893428095
14993402 34 17989211468570369406
15775835 57 18269838794920358709
16945 1 18333724715329421886
20201158 50 18333450924144383443
20645477 70 18411698799218032391
20653091 64 18410016515608117265
20871998 22 18198343940330018710
21040471 1 17832707146829437008
3248919 1 17560810939727206947

> <PUBCHEM_SHAPE_MULTIPOLES>
210.71
4.97
1.74
0.89
6.42
0.37
0.21
-0.52
0.2
-1.42
-0.31
-0.07
-0.05
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.418

> <PUBCHEM_SHAPE_VOLUME>
128.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$