188979
  -OEChem-06042102393D

 18 17  0     1  0  0  0  0  0999 V2000
    2.4204   -0.6854    0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    1.7563    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    1.4198   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.5144    0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3021   -1.1423   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2467   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -0.5543    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    0.9670   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -0.5845    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -1.0438   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -2.2176   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -1.1803   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -2.3052    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.6397    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    0.5019    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.0899   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    0.2160   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    2.7088    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
17
11
15
16
5
14
12
13
7
9
2
18
4
8
6
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
17 0.4
18 0.5
2 -0.65
3 -0.57
4 0.06
6 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002E23300000001

> <PUBCHEM_MMFF94_ENERGY>
6.7756

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12516993048178673419
20653091 64 18189064264091696395
21040471 1 17329713630994794807
29004967 10 18187369834831641899
5943 1 12492087962979510485

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.54
1.74
0.89
0.75
0.6
0.1
-1.21
-0.36
-0.36
0.01
-0.04
0.35
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.241

> <PUBCHEM_SHAPE_VOLUME>
93.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
