67330966
  -OEChem-04252403153D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.3544   -0.3071   -0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.2035    0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.4277    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.0741    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -0.1821   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -1.1887    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    1.2087   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -1.3168   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.0807   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -2.0805    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    2.1979   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -2.3031   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.9738   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -0.6186    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    1.1190    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523    1.0226    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.3109    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67330966

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.02
10 0.15
11 0.15
12 0.15
13 0.15
14 0.4
15 0.4
16 0.36
17 0.36
2 -0.9
3 -0.82
4 0.1
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 donor
6 4 5 6 7 8 9 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>
0403639600000001

> <PUBCHEM_MMFF94_ENERGY>
33.1866

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334013891029487477
10857977 72 18187080680590198817
14325111 11 18411981390120926484
15310529 11 16443054002676945412
16945 1 18335134297752221446
21040471 1 18266177412398712454
23235685 24 18410289224725258080
23402655 69 18194660602827281669
23552423 10 18043814178258111478
2748010 2 18048870806305849916
29004967 10 18040720246704765177
5084963 1 18338789134574721469

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.63
1.32
0.66
0.64
0.1
0.01
-0.37
0.62
-0.18
-0.04
0.14
-0.02
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.861

> <PUBCHEM_SHAPE_VOLUME>
97.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$