9855484
  -OEChem-05102403323D

 19 19  0     1  0  0  0  0  0999 V2000
   -0.2043   -1.0313   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.6651   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -1.1588   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -0.5009   -0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.1991    0.2566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7112    0.3174   -0.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1054    0.2406    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.0650    0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0171    0.3338    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    2.0745    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.5728   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    0.5490    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.1384    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.9308    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    1.3433    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.0634    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    0.9015   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.1003   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.1296   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9855484

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
6
7
2
5
4
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
17 0.4
18 0.4
19 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
009661FC00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6552

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14018526096014221032
14128692 85 18271816687236358286
20653091 64 18408888438337309539
21040471 1 18124590040194072977
23552423 10 18409166610589807159
23552449 11 17895461601127882329
29004967 10 18261954042123173450
5084963 1 18343300357953658763
5943 1 11822377509529064448
68250623 7 17462566440116189994

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.82
1.42
0.89
1.94
0.25
-0.14
-0.73
0.14
-0.62
0.23
-0.25
0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.772

> <PUBCHEM_SHAPE_VOLUME>
96.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$