NMPC 1423-Piperonal, (Heliotropin) (8438)
  -OEChem-12162310433D

 17 18  0     0  0  0  0  0  0999 V2000
    1.6882   -1.5883    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.6440    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.0282   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.6351   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6396   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.8656   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -0.7706    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.7541   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.5485    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.0556    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -1.8798   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.0112   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -1.0112    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    2.7566    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    2.4132    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    0.9841    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8438

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 0.42
12 0.15
15 0.15
16 0.15
17 0.06
2 -0.36
3 -0.57
4 0.08
5 0.08
6 -0.15
7 0.56
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000020F600000001

> <PUBCHEM_MMFF94_ENERGY>
25.9039

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343866632111663743
10857977 72 18339631283061468929
12032990 46 18411143523621946134
12897270 3 18409446947094105949
14128692 85 18412267237490454045
14325111 11 18410573985325699841
16945 1 18410575114764935652
193761 8 17617941331308177479
20201158 50 18334294283922567395
20645477 70 18411414021327107631
20871998 22 18271535177842166398
21040471 1 17689998259573680352
23402655 69 18267567028500391381
23552423 10 18116439145859774406
241688 4 18192151503574136704
2748010 2 18267017263173044924
29004967 10 18408325488178276649
5084963 1 18343021051676976272
528886 8 18339919423948735650

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.37
1.63
0.59
1.48
0.35
0
-1.48
0
-0.14
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.821

> <PUBCHEM_SHAPE_VOLUME>
113.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
