5826
  -OEChem-04252406303D

 23 23  0     1  0  0  0  0  0999 V2000
   -3.5842   -0.4594    0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -0.1767   -0.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2239   -0.4571    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.2338    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    1.2731   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -1.2850   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835    1.0181    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.0789   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.2242    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.1756   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -0.8350   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.4932    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.1668    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    1.4949   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    1.9795    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    1.4699   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -2.2649   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    1.8408    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -1.4370    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -0.3336   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -1.8951   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    2.2007    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.3361   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  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
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5826

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
17 0.15
18 0.15
19 0.36
2 0.27
20 0.36
21 0.15
22 0.15
23 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000016C200000001

> <PUBCHEM_MMFF94_ENERGY>
15.0909

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410570691138388549
12932764 1 18334857203774281299
14325111 11 18410574002415794337
14390081 3 18114177523476995245
15310529 11 18342172254691702575
15775835 57 18200877390970922229
16945 1 18343872116943052378
17844478 74 18260559930562879761
19973954 147 18335700516213074557
20201158 50 18410857650566945915
21040471 1 18197498643811084914
21293036 1 18343029916900925372
22802520 49 18264204708176502693
23402539 116 17895462730598896479
23402655 69 18342732997269538037
29004967 10 18272373053226473906
5084963 1 18335424581612008065

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.73
1.37
0.85
2.24
0.14
0
0
0.73
-0.36
0.09
0.12
0.06
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.665

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$