NMPC 620-Benzene acetaldehyde (998)
  -OEChem-12012306313D

 17 17  0     0  0  0  0  0  0999 V2000
    2.3787    0.0579   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -0.0182    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -0.0368    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.1981    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -1.2171    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.2156   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.1997   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.0167   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -0.0163   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.8253    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.9332    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    2.1391    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -2.1714    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    2.1627   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -2.1332   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.0302   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.0649    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
998

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.06
2 -0.14
3 0.2
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000003E600000001

> <PUBCHEM_MMFF94_ENERGY>
17.3365

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18342174423486747546
12897270 3 18412546526455307710
15775835 57 17603590716133084140
16714656 1 18411135835830608579
16945 1 18411128139317792515
20201158 50 17560802113152591614
20645464 45 17845070987321363802
20653085 51 17458919153656363516
21040471 1 18195232339571185233
23552423 10 18261385710623222298
2748010 2 17977930604108340499
29004967 10 16271921631936665946
369184 2 18412819187969229450
5084963 1 17677318425183256122

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.59
1.28
0.94
1.32
0
0.08
-0.01
0.85
-0.71
-0.05
0.5
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.532

> <PUBCHEM_SHAPE_VOLUME>
103.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
