305
  -OEChem-06042102283D

 21 20  0     0  0  0  0  0  0999 V2000
    2.8438   -0.2447   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.0256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.6925    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.8116   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.0928    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    0.8711    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.3730    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.2977    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.3696   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.2022   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.1084   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.7160   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.6856    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -0.6003   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.7236   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.2953    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    1.7559    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.1937    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    0.9794   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.0391    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.7787    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
305

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -1.01
21 0.4
3 0.5
4 0.5
5 0.5
6 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 cation

> <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>
0000013100000001

> <PUBCHEM_MMFF94_ENERGY>
22.8535

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18113333141375314415
20096714 4 17630338445186228208
21040471 1 17628939840525764097
23552449 1 17967803942675706476
24536 1 18130782305114164634
29004967 10 17489591211513286034
5084963 1 18334294292586127530
5460574 1 9295296036351797002
5943 1 17829651492399289317

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.9
1.1
1.07
2.08
0.04
0.03
0.56
-0.01
-0.47
-0.02
-0.47
-0.41
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.255

> <PUBCHEM_SHAPE_VOLUME>
91.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
