NMPC 200-2,6-dimethoxybenzoquinone (68262)
  -OEChem-10102317143D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.4608    0.8285   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    0.8393   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    2.1210   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -3.1614    0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699    0.1384   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    0.1429   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.9034   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -1.1885   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -1.1818   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -1.9451    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    1.2453    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.2581    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -1.7550   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.7429   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.3873    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.8062    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.9079    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.4011    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.9165    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.8241    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68262

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.54
11 0.28
12 0.28
13 0.15
14 0.15
2 -0.36
3 -0.57
4 -0.57
5 0.09
6 0.09
7 0.54
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010AA600000001

> <PUBCHEM_MMFF94_ENERGY>
37.1998

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17821728338167947349
161256 15 18049450235917021045
16945 1 18122057594327233383
20871998 184 17839184352622487662
21040471 1 18409734001417995958
2334 1 18409730694093075198
23559900 14 18342470262021175716
2748010 2 18409174306912972815
7364860 26 18055069852663050566
81228 2 18049441744724719050

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.51
2.61
0.8
0.02
1.83
0.13
-2.36
0.97
-0.01
0.21
0
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.43

> <PUBCHEM_SHAPE_VOLUME>
127.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
