207
  -OEChem-04242405283D

 21 20  0     1  0  0  0  0  0999 V2000
    2.0535    1.1310    1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.2518   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    0.9807   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -1.3894   -1.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -1.0831    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.3248    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.8654    0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2762   -0.5330    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    0.6000    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.2324    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -2.1563    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.7776    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.6473   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.7479    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.3971    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.1972    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -1.5932    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -2.3779   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -1.3380   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.0908    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.0774    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
207

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.45
18 0.36
19 0.36
2 -0.57
20 0.06
21 0.5
3 -0.57
4 -0.99
7 0.33
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000000CF00000002

> <PUBCHEM_MMFF94_ENERGY>
4.4679

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17022914462392948395
12897270 3 17775570870262036635
12932741 1 18336559247890253099
12932764 1 18187654565878879155
14390081 3 18114180818038593187
19973954 147 18260552186599792277
21028194 46 18339926038119282834
230 275 18260543411738818657
23552423 10 14405198248071943103
3248919 1 17917992746286507739
8030462 33 16917074334641667035

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
5.08
1.35
1.11
3.99
0.05
0.01
1.67
0.48
-0.56
0.14
-0.48
0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.823

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$