NMPC 1017-epi-γ-Eudesmol (6430754)
  -OEChem-12162302213D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.1347   -0.5463   -1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    1.0556    0.0544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5530    0.2153    0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9196   -0.4507    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    1.7873   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -0.8657   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.5513   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.3545   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -0.2651    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -1.3621   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.5114    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.5901    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -0.9774   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.8133    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -1.5579    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -2.8537   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    0.3843    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    1.4549   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    2.8674   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.1898   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.7285    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    2.3647    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.6734   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    2.4178   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.1518   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    0.7724    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    0.7340   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    1.5906    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    0.9956    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    2.6262    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -1.5170    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -1.3216   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.4448    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    1.1099    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249    1.7085   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -2.4137    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -1.8277    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -1.4652    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -3.3417    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -3.2562   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.1495   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.2765   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 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>
6430754

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.28
13 0.14
16 0.14
2 0.14
4 -0.28
42 0.4
6 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062202200000001

> <PUBCHEM_MMFF94_ENERGY>
45.5317

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409168783584880542
10980938 120 18412825780902433578
11132069 177 18410005555094066882
11471102 20 18410290302582746940
12032990 46 18335145305800977666
12500047 106 18411696578566764481
12932764 1 17846218912174051129
13140716 1 18265892639087754210
13296908 3 18186522128868008763
13581323 91 12967123938898378973
14178342 30 18338228396851341243
14251717 144 18412538829700125854
14251745 187 18335417971715290712
15001771 113 17980770333368271954
15196674 1 18409171025663206634
15219456 202 18334572395792172797
15375358 24 18261106361892634927
15375462 189 18201719539642363643
15442244 35 18052261691333344313
15501101 241 18410573989615463932
15536298 74 18343023268117464718
15775835 57 18201722881095206341
16945 1 18408047299162738212
17844478 74 18259989257852195117
18186145 218 17749107785618214202
19107657 46 18408325509743030607
200 152 18202554090780116893
20201158 50 18335421244427856242
20281475 54 18409450271456945179
20588541 1 18408608067162048850
20645477 70 18412259502528953207
21267235 1 18337966635405539499
21501502 16 18338234838922632580
22445834 79 18272654549783470483
22721475 48 18409730621136354498
2334 1 17905887333501670582
23402539 116 17894623769025309988
23463225 33 18334577953601043052
23493267 7 17458614610494916217
23557571 272 16950276334784286765
23559900 14 18263358089035144386
2748010 2 18122054308940866294
3286 77 17988351671757346393
5104073 3 18409731767855622312
528886 8 18335137652438301088
53812653 166 18342455967230479328
568465 68 18341620381443159322
581208 293 18411976988101279452
7364860 26 18342177713658718502
8809292 202 18114188527041081915
9709674 26 18336551525412610103

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.27
2.31
0.97
2.8
0.88
0.1
0.86
0.25
-0.96
-0.01
0.23
-0.25
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.141

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
