6571
  -OEChem-04192409343D

 10  9  0     0  0  0  0  0  0999 V2000
    2.1769    0.0383   -0.0045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    1.3083    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.0829    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.8621    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -0.5673   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -1.4916   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -1.4799    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.1860    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    0.2017   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -1.1786   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  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>
6571

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.29
2 -0.57
3 0.45
4 0.35
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000019AB00000001

> <PUBCHEM_MMFF94_ENERGY>
3.2597

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223237346817627235
16714656 1 18343023315214574398
20096714 4 17977950090127055616
21015797 1 9582931580733497163
21040471 1 17834113048270214784
24536 1 18124582098936718622
29004967 10 18336271227193310443
5460574 1 9295296040309232130
5943 1 14217981516976748093

> <PUBCHEM_SHAPE_MULTIPOLES>
98.9
2.59
1.08
0.61
0.63
0.21
0
-0.32
-0.01
-0.11
0
0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
165.105

> <PUBCHEM_SHAPE_VOLUME>
68.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$