978
  -OEChem-04192415343D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.6893   -1.1938   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.0734   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.0257   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.0353    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.0053   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.2330    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -1.1828    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.2127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.2032    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.0564    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    2.1924    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -2.1384    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.1527   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -2.1585    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -0.9084   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    0.8424   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -1.1685   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  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 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
978

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
2 -0.57
3 -0.9
4 0.09
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion
6 4 5 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>
2

> <PUBCHEM_CONFORMER_ID>
000003D200000001

> <PUBCHEM_MMFF94_ENERGY>
37.2725

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411408540283705922
12032990 46 18411990160803126918
12897270 3 18411417297711453285
12932764 1 17240475901353064661
14325111 11 18410574011121838400
16945 1 18410573942265179140
193761 8 17545884192774036324
20201158 50 18409165489413484303
21040471 1 18338517576714459424
23235685 24 18410288103817954088
23402655 69 18268695127293274453
23552423 10 18333452062073073487
2748010 2 18266739275741388036
29004967 10 18408608045528839954
5084963 1 18270964655966546417
528886 8 18411412886806414105

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.25
1.43
0.59
0.1
0.01
0
-0.01
0
0.15
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.822

> <PUBCHEM_SHAPE_VOLUME>
106.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$