NMPC 958-dehydrodiconiferyl diacetate (71349436)
  -OEChem-12012313123D

 28 29  0     1  0  0  0  0  0999 V2000
    1.3855    1.1857   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.3988   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    0.6598   -0.0449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6384   -0.8231   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.8463    0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8330    0.8144    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.1594    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.5766   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    1.0514   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -1.2031   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.8324    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.0248   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -1.8639    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.5494    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.8410    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.3667    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -0.8905    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.6193   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    2.6057   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.8919   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    2.1102   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    0.4746    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -0.5918   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -2.2437   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.1078   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -2.8524    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -1.6376    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.8214   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71349436

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
5 0.06
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 10 11 hydrophobe
8 1 3 4 5 6 7 8 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0440B4BC00000001

> <PUBCHEM_MMFF94_ENERGY>
47.2132

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18187639172394044331
12423570 1 14579451784331083199
13024252 1 16588034497792814338
137420 1 13227652153963732963
15557651 10 17841683271742577337
16945 1 18335985272423246089
369184 2 18186521003628671280
5084963 1 17838317602220066867
528886 8 18262507117946735479
68250623 7 18117292551645546167

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.53
1.66
1.5
0.88
0.26
-0.32
-0.07
0.32
-0.65
0.29
-0.1
0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.011

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
