NMPC 1075-Germacrene (9548705)
  -OEChem-12162303073D

 39 39  0     1  0  0  0  0  0999 V2000
    1.7036   -0.0292    0.4022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2991   -1.3558   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    1.2472   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -2.1476    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694    0.2134    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -1.6557   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    1.3573    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    1.2477    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    1.5766   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.2403    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.1330    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.4218   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.7271   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    1.9830   -1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.2417    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -0.1640    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.0446   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.1820   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2601   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    2.1442    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -2.1764    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -3.1921   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.1082    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    1.4620    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    1.8943    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -0.3914   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -0.4894    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -1.1609    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -0.4355   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    1.3210   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    0.5503   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.6067   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -2.7086   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.9624   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    2.8852   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.1936   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    2.2157   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    0.4176    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    0.0902    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 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
 13 34  1  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>
9548705

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
10
2
9
6
3
11
8
7
5
4
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 0.14
11 -0.29
12 0.14
13 0.14
14 0.14
15 -0.3
23 0.15
28 0.15
3 0.14
38 0.15
39 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091B3A100000001

> <PUBCHEM_MMFF94_ENERGY>
35.026

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18343311348896645902
11132069 177 18343021120501909050
11206711 2 18410287055666495214
11680986 33 17977096869183484122
12011746 2 18412550899001098957
12382932 28 18342179933834901609
12403814 3 18040718069299160573
13140716 1 18123190361955276547
13221675 6 18409452504839965202
14614273 12 18334851688978023655
14817 1 8932756459706286139
15309172 13 18271815579377421681
15775835 57 18342182133047944027
16945 1 18341060695633285899
17846911 113 18413106147624529937
20525323 117 18341324574123768450
20645476 183 17896057562062881462
20871998 184 18413112766390704825
21160774 45 18411411817702468357
21296965 12 18337106744498284143
21524375 3 18411418367227427491
22802520 49 18059028172212341822
2334 1 17762901365173481187
23402539 116 18198891698936836399
23419403 2 16481583235282417691
23557571 272 17703228550363466610
23559900 14 18202006504710683812
257057 1 17409632690258987375
2748010 2 18194690258695043511
4175511 318 18113614560670593597
6333449 129 18272363179038605656
69090 78 17917991685239480007
81228 2 18268141144545491626

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.82
2.29
1.27
4.59
0.36
0.4
-1.12
-0.81
-1.46
0.45
-0.02
-0.06
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.263

> <PUBCHEM_SHAPE_VOLUME>
183.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
