NMPC 1428-p-Menthylacetophenone (8500)
  -OEChem-12162310443D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.7970    1.1389    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.0475    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -0.0265    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -1.1786    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    1.2365    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.2156    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.0858   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -0.0651   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.2224   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.1291    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    2.2028   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -2.1767   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    2.1326   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.7992    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.9610    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.0639   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -1.7972   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -1.0055   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -1.7971    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8500

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
2 0.09
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000213400000001

> <PUBCHEM_MMFF94_ENERGY>
26.0464

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411409635473992634
12032990 46 18412270540557889350
12897270 3 18410854352100452557
12932764 1 17313377911752308469
14128692 85 18342458200555307919
14325111 11 18410574006826851616
16945 1 18410573959471357124
193761 8 17545882625110960290
20201158 50 18408884031648382323
21040471 1 18338516468628708320
23235685 24 18410288103860132616
23402655 69 18268413652311269549
23552423 10 18333453148747291623
2748010 2 18266457800711897388
29004967 10 18409170991182025706
5084963 1 18271246126669375803
528886 8 18411412882500890817

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.76
1.45
0.61
0.14
0.02
0
-0.36
0
-0.31
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.191

> <PUBCHEM_SHAPE_VOLUME>
115.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
