12252
  -OEChem-06131605003D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.7941   -0.7018   -0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.6570   -0.6284 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9742   -1.2498    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -0.0249    0.0834 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2243    0.6733    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.6461   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    1.6940    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.1387    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.1632   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    1.1243    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.1482    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
12252

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
4
8
1
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
11 0.4
2 -0.52
3 -0.52
4 0.8
5 0.24
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002FDC00000002

> <PUBCHEM_MMFF94_ENERGY>
4.5886

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12251900373983850953
20096714 4 18187373086084831637
21040471 1 17485091799669017897
24536 1 17749389243546976561
29004967 10 18114192951073434193
5943 1 11077948179696792808

> <PUBCHEM_SHAPE_MULTIPOLES>
100.89
2.09
1.08
0.76
0.28
0.19
0.05
0.13
-0.43
-0.04
0.05
-0.05
-0.11
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
179.797

> <PUBCHEM_SHAPE_VOLUME>
65.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
