12673
  -OEChem-05052409053D

 13 12  0     0  0  0  0  0  0999 V2000
    1.6228    1.4839   -0.7557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.6025   -0.5328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.0167    0.1581 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.1198    1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    0.0067   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.1775   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -1.2020   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    1.2380    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    1.1583   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    2.0959   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -2.0883   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -1.1639   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.3416    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12673

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.32
2 -0.32
3 1.6
4 -0.7
5 -0.81
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <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>
0000318100000001

> <PUBCHEM_MMFF94_ENERGY>
4.3737

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14534040923184994416
16714656 1 17763189432924861374
20096714 4 18187367614354603365
21040471 1 18269826537125874225
22082395 3 17759813537064581270
23552423 10 18408604755758308847
24536 1 18337655473693597591
29004967 10 18118980095830717746
5084963 1 18127686024804973373
5943 1 11667334198185893320

> <PUBCHEM_SHAPE_MULTIPOLES>
140.8
2.61
1.79
1.05
0.62
0.11
0.46
-0.04
-0.47
-0.45
-0.43
-0.35
-0.06
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
221.291

> <PUBCHEM_SHAPE_VOLUME>
103.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$