737312
  -OEChem-05092413203D

 16 17  0     0  0  0  0  0  0999 V2000
    2.7963    1.4568   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    0.3811    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -1.1236   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.8985    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.2762    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.7931   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    1.4684    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    1.3228   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -0.0032   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -2.8700   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.4493    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -2.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.5747   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    2.1819   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.0914   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  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 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
737312

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.38
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.37
15 0.15
16 0.15
2 -0.28
3 -0.54
4 0.11
5 0.5
6 -0.04
7 -0.04
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
5 2 3 4 5 6 rings
6 2 4 7 8 9 10 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>
000B402000000001

> <PUBCHEM_MMFF94_ENERGY>
39.8259

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.399

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14743200934480167485
12897270 3 18411419522478223373
14325111 11 18410575119376524480
16945 1 18194402182379966055
19973954 147 18339362946352832193
21040471 1 18410574028306936866
23402655 69 18340751682117584085
23552423 10 18335421214373621607
241688 4 16827562809276941603
2748010 2 18410014329474901783
369184 2 16153978149032890408
5084963 1 18201153235229754875
528886 8 18339075007576837801

> <PUBCHEM_SHAPE_MULTIPOLES>
199.68
3.6
1.91
0.61
0.9
0.16
0
-1.17
0
0.22
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.789

> <PUBCHEM_SHAPE_VOLUME>
113.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$