21363
  -OEChem-09042103413D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.3119   -0.1452    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.8362   -1.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -0.3892   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    0.9350    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.4096   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4886    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.8521   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.4684    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.9496    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    0.0176   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.1881   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    0.7851    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    1.6970    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.3235   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -1.6971    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.3980    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    1.7758   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -0.7014   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.5818   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.8726   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    0.2903    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.8812   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -1.1696    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    0.4722    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21363

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
24 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000537300000001

> <PUBCHEM_MMFF94_ENERGY>
6.2575

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313390049720231599
11062470 55 15410897361764452954
12932764 1 18260546718832267271
14325111 11 18340486763247911601
14390081 3 18408316687911515405
15775835 57 18200598123586412916
16945 1 18412542098338783134
17844478 74 18186811278982984297
19973954 147 18408040697624210317
20201158 50 18410290289766507638
21040471 1 18124873718921445128
23235685 24 18341327885664801568
23402655 69 18271231756178574989
23552423 10 18336826493455500814
2748010 2 18196936784642330086
29004967 10 18410012126383558194
3248919 1 17561359578153324391
5084963 1 18340200920363320459
63268167 104 18344146994654837192

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.73
1.4
0.78
1.81
0.03
0.04
0.31
-0.2
-0.71
0.02
0.28
0.06
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.427

> <PUBCHEM_SHAPE_VOLUME>
115.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$