27982
  -OEChem-04232416533D

 13 12  0     0  0  0  0  0  0999 V2000
   -3.3043    0.2145    0.1145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.0727    0.0553 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    1.1725    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -0.0220   -1.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.3848    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    0.5169    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -0.4245   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.6585    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    1.5015   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -1.4077    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -0.5596   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    1.1008    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.3230   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27982

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
12 0.5
13 0.5
2 1.24
3 -0.77
4 -0.77
5 -0.7
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 2 3 4 5 anion

> <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>
00006D4E00000001

> <PUBCHEM_MMFF94_ENERGY>
-26.8554

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.333

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18410579470473528149
14390081 3 18341893017583084489
21040471 1 18114188595712890771
23552333 60 18201720634864143273
23552449 11 18343014454638916483
24536 1 17203328862448963905
29004967 10 17749107794445506281
3248919 1 17203607069467115737
5460574 1 10665222649206235585
5943 1 16890365878837691638

> <PUBCHEM_SHAPE_MULTIPOLES>
132.17
3.91
1.04
0.97
3.43
0.04
0.29
0.39
-0.15
-0.5
-0.21
-0.47
-0.18
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.796

> <PUBCHEM_SHAPE_VOLUME>
92.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$