229857
  -OEChem-05241307513D

 19 20  0     0  0  0  0  0  0999 V2000
   -2.9876   -1.2629   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -0.7474    0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -0.0351    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -0.2037   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -0.1818    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.0109    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.2040    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -0.4543    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    1.7607   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.9315   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -0.6940    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    0.9240    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    0.6325   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9765   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -2.0918    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    1.8940   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    2.8396   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.3778   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -0.7100   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229857

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.1
12 0.1
13 0.1
14 0.1
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.44
3 -0.03
4 -0.03
5 0.1
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 cation
6 5 6 7 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>
3

> <PUBCHEM_CONFORMER_ID>
000381E100000001

> <PUBCHEM_MMFF94_ENERGY>
41.9984

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341321262582514744
11206711 2 18335414660543509829
12716758 59 18196091045162016186
12897270 3 18411982425440101558
12932764 1 17676771959652082756
13024252 1 17168151104673064737
14128692 85 18337960098465068317
14325111 11 18410573942565742568
16945 1 18337671910443982793
20645464 45 17845923061894204770
20871998 184 18201720656481579815
21040471 1 17978228262078925192
23552423 10 18115592517653961938
2748010 2 18339352084655100605
29004967 10 16917065538532573538
369184 2 18335134246260158096
5084963 1 18273218590452837266
6333449 129 18342732979551507392

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.31
1.47
0.71
1.55
0.37
-0.01
-0.98
-0.04
-0.9
0
0.34
0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.633

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$