479307
  -OEChem-04252408363D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.9401   -0.4781    0.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -1.5513   -0.8861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.6247   -0.2513 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3805   -1.1134    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8821    0.7063   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.0167    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    1.7843   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.2936    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -1.3757   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.9811    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    1.0805   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.5311   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.3607    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.1759    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    2.1002    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    2.6700   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    1.1586   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.0602    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -1.3766    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.2146    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -2.3199   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.9197   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
479307

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
19 0.36
2 -0.99
20 0.36
21 0.36
22 0.36
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0007504B00000001

> <PUBCHEM_MMFF94_ENERGY>
-4.3614

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12146752809766890026
137420 1 13047356225700190679
16714656 1 18046904059293001980
18185500 45 16174522828819534892
21040471 1 17618508017862131793
29004967 10 18339928116873047426
5084963 1 17905590452292464610
5943 1 17112950419563410002

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
1.8
1.75
1.05
0.47
0.16
0
-0.22
-0.19
-0.26
0.17
-0.18
0.04
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.223

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$