239
  -OEChem-06042102283D

 13 12  0     0  0  0  0  0  0999 V2000
   -2.0404    0.9037    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.2480   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.2249    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    0.6014   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -0.4344    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.0476   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    1.2200   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.2475    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -1.0905   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -1.0680    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.7921   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -0.4788   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    0.5104    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
239

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.36
12 0.36
13 0.5
2 -0.57
3 -0.99
4 0.06
5 0.27
6 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000000EF00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.5184

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295021158086085414
14390081 3 18273208712176087384
16714656 1 18335422331091414445
20096714 4 18335984185812272993
21040471 1 18338517417684624941
29004967 10 17274829073064254722
5460574 1 9223229645872667748

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
3.06
1.01
0.57
1.37
0.15
0
-0.3
-0.01
-0.42
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.619

> <PUBCHEM_SHAPE_VOLUME>
69.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
