10824
  -OEChem-10091910593D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0274   -0.9312    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -1.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.2929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    1.1011   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    1.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    2.8413    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785   -0.6509   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -2.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.4930    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.4928   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10824

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
14 0.4
15 0.4
2 -0.9
3 0.08
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002A4800000001

> <PUBCHEM_MMFF94_ENERGY>
40.5006

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340474634455433792
14128692 85 18339365269930074493
16945 1 18266458698312673824
18185500 45 18335702710846053371
20871998 184 18202001006008060359
21040471 1 17834394518872810884
23552423 10 18116439146018322270
241688 4 18409165515246747849
2748010 2 18411130376843123685
29004967 10 18411420634922238810
369184 2 18114180770524947104
5084963 1 18272089417612142587

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.65
1.56
0.6
1.69
0.45
0
-1.09
0
-0.52
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.565

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$