NMPC 959-Dehydrovomifoliol (688492)
  -OEChem-12012313123D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.2066    0.5897    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -1.0607   -1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    0.1480   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    1.2448    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    0.1969    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9076    0.7424   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.2150    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.4781    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    2.6308   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.6630   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.1777   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -1.5950   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -2.2120    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.0579    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0649   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -0.3402    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    1.3996   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    0.7473   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    1.9196    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5525    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    2.1679    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    3.3476   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    2.5957   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    3.0487    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    0.3077   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -2.6026   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    1.4644    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.8676    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1897    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -2.3696    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.2357    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -1.0611   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.5932    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569   -0.7687    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
688492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
2
4
7
8
1
9
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.49
11 -0.29
12 -0.14
13 0.14
14 -0.14
15 0.49
16 0.06
2 -0.57
25 0.15
26 0.15
27 0.4
3 -0.57
31 0.15
5 0.56
6 0.06
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 4 8 9 hydrophobe
6 4 5 6 7 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
000A816C00000003

> <PUBCHEM_MMFF94_ENERGY>
39.0027

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15801792308393619216
11961588 58 16951983961914690094
12138202 97 17971764512703119810
12423570 1 13464468473290255568
12716301 132 17605564459785080154
12932764 1 18261662719498681015
13705890 14 18412547642967489127
15210252 30 17386009416659233421
15775835 57 12901555662524398031
15852999 172 18126000709702709936
16945 1 18342463650895128378
18186145 218 18410011040062735315
20339313 130 18201720648097347245
20511035 2 17690545812491501544
20645477 70 18131060546449948407
20671657 53 18271529693179212550
21947302 44 18337111279830930096
22112679 90 17910399385577194298
23382010 3 18041577917483064182
23402539 116 18194979452319049950
23419403 2 17982196670537958898
23526113 38 18041859328019466798
23559900 14 18262255391095139966
23590187 302 18334857199811389719
25 1 18041289789501732963
2748010 2 18049185520324711866
3060560 45 18187355558597583959
3323516 105 18334585676221507011
4175511 335 17968091976088732783
54040823 5 16486693700687565649
549884 4 18409449193599469559
7364860 26 17704068529569937184
7832392 63 18268149756282539409
81228 2 16312430621185759195

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.79
2.04
1.6
7.86
0.08
0.06
-0.28
2.54
-1.35
-0.61
-0.64
-0.16
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.753

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
