NMPC 1197-Levoglucosenone (699486)
  -OEChem-12162302053D

 15 16  0     1  0  0  0  0  0999 V2000
   -0.6726   -0.1921    1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -1.3235   -0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.4816   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    0.6137    0.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1395   -1.0026    0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7490   -0.4396   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.6163   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.0946    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    1.3040   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.1110    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.8931    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.0318   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -0.0469   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    2.5979   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.9852   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
699486

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
14 0.15
15 0.15
2 -0.56
3 -0.57
4 0.42
5 0.62
6 0.28
7 -0.29
8 0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000AAC5E00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2382

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.344

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10703774266664302833
13024252 1 17240491260404047990
137420 1 13539412993835855503
16945 1 18262514793148362381
18185500 45 18268989971737811854
21040471 1 17834387917592524940
29004967 10 18262800790625318195
369184 2 15841545237326594018
5084963 1 18341897372194359601

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.11
1.48
0.89
0.73
0.38
0.12
-0.28
-0.25
-0.02
-0.16
-0.24
-0.11
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.32

> <PUBCHEM_SHAPE_VOLUME>
92.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
