NMPC 753-chromanols (92890)
  -OEChem-12012309153D

 21 22  0     1  0  0  0  0  0999 V2000
    0.7214    1.7698   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -1.7042   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -1.0714    0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3177    0.0619    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472   -0.5375    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    1.2419   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.8310   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -1.4133    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.3152   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.9287    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    0.4352   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.8203    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -0.2660    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.3790    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    2.0506   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.9756   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -2.4795    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    2.3776   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.6148    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.0562   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.8128   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92890

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 -0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
21 0.15
3 0.42
5 -0.14
6 0.28
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
6 1 3 4 5 6 7 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00016ADA00000001

> <PUBCHEM_MMFF94_ENERGY>
29.1275

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11959145490272518339
12524768 44 18411418375864431975
12897270 3 18338517559402721549
16945 1 18339360867720471281
17990270 104 18411138034685221438
193761 8 15599762278054072897
19973954 147 18410576167158393841
20201158 50 18410851053586850039
21040471 1 18409727365514279416
21501502 16 18408884070350300897
23402655 69 18339343203300919613
23552423 10 18260831488048738059
23559900 14 17477201631894973310
241688 4 17978795605857529288
2748010 2 18337669685724627197
29004967 10 18341892991327743714
369184 2 17167852080465173057
5084963 1 18200591389262237747
528886 8 18338512066097313065
66348 1 17689150106664312769

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.55
1.82
0.72
0.58
0.03
0.02
0.01
-0.04
-0.25
0.19
-0.2
-0.12
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.845

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
