444972
  -OEChem-06042102423D

 12 11  0     0  0  0  0  0  0999 V2000
    1.8166   -0.3326    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.0859    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573   -0.4747   -1.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.2906    0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.2264   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    1.1186   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.0629   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.2241    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    2.2034   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    1.9971   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -1.1057    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -0.9532    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444972

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.15
11 0.5
12 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.14
6 -0.14
7 0.71
8 0.71
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 7 anion
3 2 4 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006CA2C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.6059

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16732984227878607141
16714656 1 18337966609556250829
18185500 45 18113610196867496930
21040471 1 17761491387503154469
23552423 10 17970918751769438766
23552449 11 18339912835437475969
24536 1 18131070480071097445
29004967 10 17489586761958692512

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.84
1.18
0.84
0.84
0.17
-0.04
-0.5
-0.02
0.1
0.02
-0.49
-0.1
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
275.497

> <PUBCHEM_SHAPE_VOLUME>
84.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
