NMPC 489-7-epi-β-Eudesmol (12309820)
  -OEChem-11112301023D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.7757   -0.1004    1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    1.0567   -0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6032   -0.4618   -0.0643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7845    0.0013   -0.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5108   -0.8461   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.8889    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.5026   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    1.4038    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -1.3016   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -0.3981    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.5167    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.4394   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.9726    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.8936    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    0.4170    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -2.2523   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -0.6736    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.2012   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.6956   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -1.9169   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    2.9505   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    1.8452    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    2.1249   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    1.7784   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    1.2909    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    2.4557    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    0.7410    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    0.7579    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    1.2552   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.5050   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.8826   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.2542    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -1.5532    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -2.1433    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -2.2154   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -2.5023    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    1.4560    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001    0.0163    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    0.3953   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.5042   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -2.8074   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.3649    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309820

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
13 0.14
16 -0.3
3 0.14
40 0.15
41 0.15
42 0.4
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 10 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00BBD53C00000004

> <PUBCHEM_MMFF94_ENERGY>
51.835

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18263651812910111804
11471102 22 18410003351833885930
12251169 10 18412546526661075043
12382932 28 18412822512342592291
12423570 1 18336255829645863908
12696612 119 18334292101983982156
13172582 1 18343014527674433598
14115302 16 15719395027314012675
14178342 30 18269552896148471251
14817 1 9973590755380420876
15219456 202 18339914914080249812
15309172 13 18128802205232265904
15775835 57 18131064982560476968
16945 1 18201421568007427380
17844478 74 18335698317110463720
17990270 104 18187651344188897509
18981168 100 14404633043065824841
19049666 15 18049996701717297439
20201158 50 18260260845914352339
20361792 2 16008745814409721783
20511035 2 18270397161874767069
20559304 39 18341340001614471769
21501502 16 18115593776268842021
21501925 9 18334852878911012787
21730867 7 18343581850094485818
22721475 48 18333734597896195675
232386 152 17095238094888975810
23388829 49 17910096242543313631
23559900 14 18189618241879723686
2748010 2 18125147252308596452
296302 2 18411976979326767697
568465 68 18199470046210208074
598444 67 17977953380119548759
7364860 26 18131637768258012014
81228 2 17971196928269411789

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.19
2.13
1.32
2
0.32
-0.08
1.07
1.64
-0.57
-0.4
-0.34
-0.11
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.482

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
