74040
  -OEChem-06202408563D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.5926    1.4071   -0.9537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.4009   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -1.7013   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.2899    0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    1.0013    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -1.3253    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    1.4288   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.8005   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -0.6055    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    0.4845    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    0.8530    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    1.7943    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -2.2276   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -1.5818    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.6557   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    2.3301    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -1.5377   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -0.6020   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    1.1256    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    0.0224    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
8
4
5
1
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.35
2 -0.56
3 -0.57
4 -0.66
5 0.3
6 0.3
7 0.28
8 0.28
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 2 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
0001213800000002

> <PUBCHEM_MMFF94_ENERGY>
18.6251

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18267582605491782807
12932764 1 18261118464852148762
14390081 3 18260828181108530005
15310529 11 17676499306237420395
15775835 57 18261395499107020965
16945 1 18341336578515032896
17844478 74 18114482118526437185
19973954 147 18337112374947376845
20653085 51 18041574562892085621
21040471 1 18410569591415751283
23402655 69 18270670975247123453
23552423 10 18337677511102429362
2748010 2 18342180019923936786
29004967 10 17489317411901518314
5084963 1 18268431419746473136

> <PUBCHEM_SHAPE_MULTIPOLES>
190.95
3.93
1.7
0.87
0.63
0.12
-0.05
-0.83
-0.85
0.14
-0.13
0.2
-0.16
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.765

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
