65955
  -OEChem-04242410103D

 18 19  0     1  0  0  0  0  0999 V2000
    2.1218    1.6909    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.4418    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    0.3702   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.0926   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.0207   -0.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0455   -1.6738    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -0.7399    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.2243   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.6179    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.1820    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.3172   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -2.7044    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -1.6845    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -0.9663   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.7673    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.6885   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.9547    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.9536    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65955

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.57
18 0.37
2 -0.57
3 -0.66
4 -0.73
5 0.6
7 0.06
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
5 3 4 5 8 10 rings
5 3 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000101A300000001

> <PUBCHEM_MMFF94_ENERGY>
22.8758

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17821737156147035153
14325111 11 18411982477122244197
16945 1 18338229362797047790
21040471 1 18265617774049686190
23552423 10 18334012825967424918
2748010 2 18337393867103956806
29004967 10 17458632189574239787
5084963 1 18130501938049112387

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.34
1.63
0.66
1.36
0.06
0.02
0.45
-0.54
-0.7
-0.06
0.01
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.64

> <PUBCHEM_SHAPE_VOLUME>
105.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$