93004
  -OEChem-09272321023D

 20 22  0     1  0  0  0  0  0999 V2000
    1.0316   -0.0005    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.0001    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    2.2634    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -2.2637    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.7590   -0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7588   -0.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1337    1.0867    0.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1341   -1.0868    0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4817    0.7670   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.7660   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1254   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -1.1256   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.1908   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.1901   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    2.0621    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.0626    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.1309    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.1965   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.1942   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -1.1305    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93004

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
11 0.66
12 0.66
2 -0.3
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 2 5 6 11 12 rings
7 1 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00016B4C00000001

> <PUBCHEM_MMFF94_ENERGY>
26.2545

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13878743615101231276
12716758 59 18341055099396329198
13024252 1 14996291288164329468
16945 1 18410858758826562486
18185500 45 18049439537206292535
20645477 70 16897353816436258263
21040471 1 18267578009776516732
21922407 69 17096067156673675632
23552423 10 18260268585608995478
23559900 14 18127698120198153726
241688 4 18194686088292277321
2748010 2 18051969513382528021
5084963 1 18059003974139521657
528886 8 18339080505198370990
68250623 7 18335427863410185798

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.03
1.92
0.81
0.67
0
-0.07
0
0.09
-1.1
-0.03
0.18
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.88

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$