Ticket #3264: adenine.mol

190
  -OEChem-05202000483D

 15 16  0     0  0  0  0  0  0999 V2000
   -1.1990   -1.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    1.8594   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -1.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.5421    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.7241    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.4103   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -1.0864   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    2.4831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.0528    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.8082    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
190

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.47
11 0.27
12 0.15
13 0.15
14 0.4
15 0.4
2 -0.57
3 -0.57
4 -0.62
5 -0.9
6 -0.15
7 0.48
8 0.41
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000000BE00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4912

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.254

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16455757476482750348
16945 1 18338799025879213765
18185500 45 18412262865092355894
21040471 1 17618223248714167780
23552423 10 18334299764095011294
241688 4 18121781634109513112
2748010 2 18338514114817805717
29004967 10 18335706078105668913
5084963 1 17769948092261983904

> <PUBCHEM_SHAPE_MULTIPOLES>
180.89
2.77
1.91
0.57
0.71
0.09
0
0.35
0
-0.77
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.999

> <PUBCHEM_SHAPE_VOLUME>
95.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

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