191190
  -OEChem-06042102393D

 18 18  0     1  0  0  0  0  0999 V2000
    0.3582    1.1687   -0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -2.3591   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.7458    0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.7328    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.9775   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.0916    0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9549   -0.1301   -0.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3772   -0.4081   -0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2273   -0.1887    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.0443   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -1.2208    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.2793   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.6381   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.1881    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.1040    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -2.2435   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -0.2753    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.4500   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
191190

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0002EAD600000001

> <PUBCHEM_MMFF94_ENERGY>
14.4528

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336540624574135897
13380535 76 18192983825476007525
14325111 11 18410291372467472880
16714656 1 18339360872031321270
16945 1 18339634659079830114
18185500 45 17832704956121750934
20645464 45 17917416666786503960
20871998 184 18127697238732656750
21040471 1 18048601421535691117
23552423 10 18187647934254169098
2748010 2 18338518521533450734
369184 2 18273206521716035256
5084963 1 18060418031955212370

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.2
1.85
0.66
1.67
0.31
-0.02
-0.8
-0.45
-0.64
0.17
0
0.08
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.585

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
