7412
  -OEChem-09292111403D

 14 14  0     0  0  0  0  0  0999 V2000
    2.7525   -1.2667    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    1.3097   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    0.0673   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    1.2201    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.1892   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    1.1163    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -1.2929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.1402    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    0.1755   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690    2.2116    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -2.1143   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    2.0137    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -2.2710   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -0.2209    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7412

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.21
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001CF400000001

> <PUBCHEM_MMFF94_ENERGY>
23.8414

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338801246456459716
12932764 1 17703790378881887850
14325111 11 18410856546797261089
16945 1 18338797788886473475
193761 8 15240040259899767620
19973954 147 18411139142871251272
21040471 1 18410856516859090565
23552423 10 18260831526840606782
2748010 2 18410574006689610775
29004967 10 18190746525187038179
369184 2 18342455954287340601
5084963 1 18271803480164391857

> <PUBCHEM_SHAPE_MULTIPOLES>
181.22
3.82
1.61
0.61
1.38
0.01
0
0.44
0
0.09
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.377

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$