1549098
  -OEChem-05042409423D

 16 15  0     1  0  0  0  0  0999 V2000
   -1.7190   -0.4001   -0.3156 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.0909   -1.7423    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.5576   -0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -0.3565   -1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.8188    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    1.7147    0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.5793    0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5416    0.9863   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.5200   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    0.2470    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.8081    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.3119   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.0314   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    1.4294    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -2.4671   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.2648   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
15
12
11
6
13
2
3
7
5
8
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.36
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.55
4 -0.57
5 -0.5
6 -0.99
7 0.33
8 0.19
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0017A32A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.6718

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18041572368284824670
12932741 1 18408603690679980037
137420 1 10935056207086728288
18185500 45 18123471570654661314
20711985 344 17554064138335846396
21040471 1 18051122893908925392
21922407 69 15984809502017877171
23552333 60 17632280311664773369
23552449 11 18058430080488045913
24536 1 17530676623980169879
29004967 10 18411421717253925960

> <PUBCHEM_SHAPE_MULTIPOLES>
160.61
3.42
1.46
0.96
1.52
0.05
0
-0.08
0.63
-0.63
-0.25
0.12
-0.05
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.021

> <PUBCHEM_SHAPE_VOLUME>
103

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$