439498
  -OEChem-06042102413D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.2272   -2.3182    0.0423 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    0.0829   -1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.2003    0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.2694   -0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.9056    0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    1.7408    0.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    0.4009    0.4889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9046   -0.6303   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    0.4264   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    1.0492   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -0.1877    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.2094    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -0.4336   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.6059    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048    1.1623    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.8758    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.2769   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    2.4252    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    1.7903    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898   -2.3524    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.9931    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439498

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
21
30
47
42
33
50
51
34
25
17
63
7
37
19
60
41
62
28
39
68
55
5
35
69
65
44
46
27
61
26
20
4
3
49
56
29
40
31
64
66
9
52
24
54
36
2
43
18
38
11
48
32
53
45
12
8
14
57
67
23
10
16
22
13
59
6
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
10 0.36
11 0.66
15 0.37
18 0.36
19 0.36
2 -0.57
20 0.18
21 0.5
3 -0.65
4 -0.57
5 -0.73
6 -0.99
7 0.33
8 0.23
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B4CA00000001

> <PUBCHEM_MMFF94_ENERGY>
11.6089

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 13406793315787330868
12932764 1 17749102271133517648
14128692 85 18262804089234047910
14325111 11 18411983567906904328
14577589 140 18187369783587076073
19422 9 18410863165774238180
20201158 50 18408601474292674250
20715346 28 17489583467861305256
20871998 184 18130230453541138639
21293036 1 14779266449016263227
23402539 116 18201431446923188933
23552423 10 18189334748167812573
3248919 1 18412535518348782356
75552 356 18412266150958823011

> <PUBCHEM_SHAPE_MULTIPOLES>
202.65
5.32
1.8
0.84
2.81
0.53
0.18
1.44
-0.18
-1.42
-0.23
-0.06
0
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.668

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
