280891
  -OEChem-12282221093D

 17 17  0     0  0  0  0  0  0999 V2000
    1.9906   -0.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205    1.0633   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -1.0606   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -0.3487    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.0339    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.2882    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    1.0418    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.6948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.1280   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -2.1189    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    1.6083   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    2.7786   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -2.0720    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -0.5607    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    0.4916    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    0.4914   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.7904   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
280891

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
2 -0.62
3 -0.9
4 0.1
5 -0.15
6 0.39
7 -0.15
8 0.16
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0004493B00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0435

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340474630139341506
14128692 85 18339928224215334397
16714656 1 18411982416623346014
20871998 184 18202001010318884391
21040471 1 17834395618363326656
23552423 10 18116439141707563190
2748010 2 18411130372542875149
29004967 10 18411703200831224618
369184 2 18114461145984722760
5084963 1 18272089413327744275

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.66
1.51
0.59
1.74
0.43
0
-1.01
0
-0.5
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.443

> <PUBCHEM_SHAPE_VOLUME>
98

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$