22174
  -OEChem-05122404453D

 21 21  0     0  0  0  0  0  0999 V2000
    3.4687   -0.0012    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.0013   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.0007   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.1886    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    1.1896   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -1.1740   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.1725    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.1891    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    1.1891   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.0002    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -2.1291    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    2.1303   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.6298   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -0.9197   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -1.9173    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.6164    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.9173    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    1.9258   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -2.1217    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    2.1177   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -0.9073    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22174

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.08
11 0.15
12 0.15
19 0.15
2 -0.84
20 0.15
21 0.45
3 0.1
4 -0.15
5 -0.15
6 0.37
7 0.37
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 cation
6 3 4 5 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
0000569E00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0798

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337385036920137095
12932764 1 17822006480360604367
14128692 85 18270678787301686367
14325111 11 18410856581262468520
16945 1 18187365428284496518
193761 8 13149798484548671948
21040471 1 18336549442331891816
23235685 24 18335419062826945992
23402655 69 18266160753001780869
23552423 10 18334296474213281599
2748010 2 17903361746681499062
29004967 10 17822298950369307312
5084963 1 17968371359495049789
528886 8 18409726235990491761
63268167 104 18337110060060146809

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.48
1.49
0.66
0.26
0
0
0
0.01
0.37
0
0.11
0
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.176

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$