4266
  -OEChem-06192615443D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.3299    1.1291   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -0.4453    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.1669   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.1549    0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -0.2312   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -0.6406   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.0296   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -0.1042    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -1.6987   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.5220   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.1028    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.0595   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.1427    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.0578    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4266

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.11
11 0.15
12 0.37
13 0.36
14 0.36
2 -0.57
3 -0.39
4 -0.99
5 -0.06
6 0.41
7 -0.14
8 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 1 3 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000010AA00000001

> <PUBCHEM_MMFF94_ENERGY>
8.1555

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18268429212222960167
21040471 1 18122907791698477996
29004967 10 18260831492280349987
5460574 1 9439406834564946471

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
3.44
1.09
0.62
0.8
0.14
0
-0.29
-0.49
-0.13
0.05
0.11
-0.02
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
289.887

> <PUBCHEM_SHAPE_VOLUME>
84.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
