339
  -OEChem-06042102283D

 15 14  0     0  0  0  0  0  0999 V2000
    1.0259    0.0863    0.0445 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.0681   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -1.0914    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.4469    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.1796    0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.5427    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    0.3487   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.5579   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.6136    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.3636    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    0.4244   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.2584    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -1.1278   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.2319   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.9884    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
339

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.24
12 0.36
13 0.36
14 0.5
15 0.5
2 -0.77
3 -0.77
4 -0.7
5 -0.99
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000015300000001

> <PUBCHEM_MMFF94_ENERGY>
-30.3207

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18271240641911898665
21040471 1 17968100883892790835
23235687 12 17846491552329083597
23552449 11 18272647943780858435
24536 1 17346610685151292787
29004967 10 16487256564757562747
5084963 1 17603866672197923907
5460574 1 11312055456827565947
5943 1 17176621583613883228

> <PUBCHEM_SHAPE_MULTIPOLES>
125.32
3.27
1.04
0.97
2.46
0.03
0.34
-0.31
-0.14
-0.51
-0.23
-0.45
0.16
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
209.985

> <PUBCHEM_SHAPE_VOLUME>
85.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
