3000241
  -OEChem-05102405173D

 16 17  0     1  0  0  0  0  0999 V2000
   -2.7346   -1.3543    0.1447 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   -1.5028   -0.4375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -0.0619    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    1.7156    0.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.9793   -0.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -0.6935    0.5627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9757    0.4440    0.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4368   -0.2965    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -1.1206   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    1.8908   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -1.2682    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.6290    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.3634   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -1.7586   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    1.2651   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    2.8463   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000241

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.38
10 0.45
13 0.4
14 0.06
15 0.37
16 0.06
2 -0.82
3 -0.7
4 -0.7
5 -0.49
6 0.43
7 0.49
8 0.38
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002DC7B100000001

> <PUBCHEM_MMFF94_ENERGY>
32.3298

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.765

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17834111944590330794
12897270 3 18338800013653185278
16945 1 18122064200023682396
21040471 1 17759797044432200168
23552423 10 18115595824789264346
241688 4 18409451358157504905
2748010 2 18411694391800462045
29004967 10 18273215283233223258
5084963 1 18272089456330353195

> <PUBCHEM_SHAPE_MULTIPOLES>
189.72
2.98
1.93
0.76
1.27
0.67
-0.04
-1.31
0.02
0.01
0.32
-0.06
-0.04
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.551

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$