NMPC 1629-α-Guaiene (5317844)
  -OEChem-12162312523D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.8795   -0.5750   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.6096   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.7197   -0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9226    1.9931   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5398   -0.8514    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    0.4347   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -0.0812   -0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0471   -1.0469   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    2.1943   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    1.4252   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290   -2.3357    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    2.4297    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -0.6660   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -0.5702    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -1.2407   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -2.4959   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    2.6740   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.6601    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -1.9274    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.6836    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    1.0511   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.2165   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -1.4713   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -1.1696   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    3.2643   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    1.9612   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    1.8562   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.6227    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -2.7883    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -1.5901    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -3.1212    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    1.7645    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    3.4449    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    2.4321    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.4684    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.1174    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -1.0049    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -1.6602   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -1.3061   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  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  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317844

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
13 -0.28
14 0.14
15 -0.3
2 -0.28
3 0.14
38 0.15
39 0.15
4 0.14
5 0.14
6 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
005124D400000001

> <PUBCHEM_MMFF94_ENERGY>
27.6922

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.173

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409727400179868955
11132069 177 18269547265182517328
12553582 1 18334860489376737938
13140716 1 18409730698440413537
14115302 16 18113624481949809743
14617773 55 18200892732594577617
14817 1 13151590413471332657
15001771 113 18337681896190276453
15490181 7 17329714214978699269
16752209 62 18190729843729362685
16945 1 18259978258604292021
17990270 104 18192428799505093365
20510252 161 18200306615713961040
20645477 70 17976815707929498183
21041028 32 18269009720429955825
21296965 67 18339643446619892975
21501502 16 18192433198047515639
21524375 3 17549265826489701505
22721475 48 18413109450612557974
22802520 49 18127984009498995358
2334 1 18192995035045225015
23402539 116 18269257006960789471
23419403 2 17548360099365155804
23552423 10 17970911287142411957
23557571 272 18342730811210013290
23559900 14 18340198597582656750
2748010 2 18265047110081800247
31174 14 17761225701264087115
427121 178 16625216532391644065
5493415 88 18191018109060073747
5902787 121 18188482609418654850
7364860 26 18053662757137072260
74978 22 18114179769555090966
81228 2 18339645525262777616
8809292 202 18335423456399395086

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.34
2.63
1.16
3.22
0.92
0.29
-2.97
-0.55
-1.17
0.54
0.18
-0.03
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.494

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
