nmpc 308-3,4-Dihydroxybenzaldehyde (8768)
  -OEChem-10152314303D

 16 16  0     0  0  0  0  0  0999 V2000
    2.1556   -1.7301    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.9666   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.2101    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.1944   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.7760    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.1621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    0.5778    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    1.1595   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.5456    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -0.5970   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -2.2199   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.9307   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    2.6037    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -1.6815   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.2850    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    1.9384   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8768

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.42
11 0.15
12 0.15
13 0.15
14 0.06
15 0.45
16 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
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>
12

> <PUBCHEM_CONFORMER_ID>
0000224000000001

> <PUBCHEM_MMFF94_ENERGY>
22.3318

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8104693688050254116
14325111 11 18410856585794682721
161256 15 18338800013858783604
16945 1 18338516446974634213
193761 8 17978228262184387744
20645477 70 18411412887529646479
20871998 22 18127416635660797798
21040471 1 18050568735510822880
23235685 24 18336540633264472320
23402655 69 18340753876803784685
23552333 60 18342740697670873336
23552423 10 18189057512213079270
241688 4 18120094987657266160
2748010 2 18265891367550626596
29004967 10 18334017224045461137
5084963 1 18200872859759488242
528886 8 18339637948845365993
63268167 104 18412829088127400601

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.9
1.6
0.59
1.87
0.07
0
0.09
0
-0.75
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.038

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
