2774597
  -OEChem-04262414123D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.8563    1.8901    0.0306 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.2528    0.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -0.0711   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -0.4638    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.1387   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.0261   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -1.3646   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    0.8298   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -1.5609    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.6771    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -0.6919   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436    1.0440   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    2.0390   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -2.2278   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.5745    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.0811    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -0.3878   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.7250    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -0.5894    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.0292    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2774597

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.14
13 0.15
14 0.15
15 0.15
19 0.36
2 -0.99
20 0.36
3 -0.14
4 -0.14
5 0.41
6 -0.15
7 -0.15
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 donor
6 3 4 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
002A564500000002

> <PUBCHEM_MMFF94_ENERGY>
19.1219

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411416249728883658
12423570 1 8335587393293172276
12932764 1 17703789219562594982
14325111 11 18410857629482330700
15310529 11 14548750481678039639
16945 1 18410580616623336191
193761 8 17977668606550042791
20645464 45 17988922280117270450
20871998 184 18129105691415689534
21040471 1 18337961064869509740
23235685 24 18410574002421101631
23402655 69 18267851802127867461
23552423 10 18115880602495676910
2748010 2 18194128421243777031
369184 2 17988921184673847578
5084963 1 18201168701554635182

> <PUBCHEM_SHAPE_MULTIPOLES>
193.54
4.06
1.55
0.7
1.31
0.17
0.03
0.07
0.68
-0.68
-0.04
0.25
-0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.245

> <PUBCHEM_SHAPE_VOLUME>
112.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$