23017
  -OEChem-04192404413D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.6694    1.5164    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -1.7726    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -1.3633    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.5566    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    1.3695   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.5945   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.7429   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.8543   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -1.3730   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -0.6395   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -2.4582    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23017

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.37
12 0.15
2 -0.14
3 -0.14
4 -0.57
5 -0.54
6 0.25
7 0.14
8 0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000059E900000001

> <PUBCHEM_MMFF94_ENERGY>
18.2835

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18338530697681481573
14128692 85 18411143528249144918
14325111 11 18410855468728905729
16945 1 18194401095674047431
193761 8 18410855490208776613
19973954 147 18410291436454015503
21040471 1 18410856555387299621
21501502 16 18410013255701403127
23235685 24 18124870162213874289
23402655 69 17617921553723200333
23552423 10 18261112997480126142
241688 4 18407759226810305976
2748010 2 18410854382091370655
5084963 1 18272933842542579890
68250623 7 18410298029223760963

> <PUBCHEM_SHAPE_MULTIPOLES>
200.55
3.99
2.14
0.61
0.29
0.06
0
0.37
0
-0.53
0
-0.03
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.223

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$