72139
  -OEChem-04182402403D

 15 16  0     0  0  0  0  0  0999 V2000
    1.9265    1.4254    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.2008    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.9724   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.6116   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -0.4843    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.9043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -1.1368    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    1.6802   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -0.3637   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    1.0367   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.2768    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -2.2212    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    2.7643   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    1.6312   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -1.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72139

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.24
10 -0.15
11 0.86
12 0.15
13 0.15
14 0.15
15 0.45
2 -0.23
3 -0.53
4 -0.57
5 0.08
6 0.1
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
5 1 2 5 6 11 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000119CB00000001

> <PUBCHEM_MMFF94_ENERGY>
23.9041

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340194250184203424
11206711 2 18335701607029052181
12032990 46 18410299137425615107
12897270 3 18409445877647314189
14128692 85 18411421725907287388
14325111 11 18410855468792274208
16945 1 18410573946528471940
193761 8 17689997838861713379
19973954 147 18411420596341600368
20201158 50 18410854343452716503
20871998 184 18202282481121856119
21040471 1 18050851018036480140
21501502 16 18411143545102167776
23402655 69 18195508317792097989
23463225 33 18408886230740014756
23552423 10 18260830418622921892
2748010 2 18338514269431470509
369184 2 18412824685495836569
5084963 1 18343301465759964976
528886 8 18338792308539878433
7364860 26 18270120261576523656

> <PUBCHEM_SHAPE_MULTIPOLES>
212.62
4.54
1.64
0.6
0.62
0.41
0
-1.13
0
-0.07
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.261

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$