NMPC 1076-Germacrene B (5281519)
  -OEChem-12162303073D

 39 39  0     0  0  0  0  0  0999 V2000
   -1.2563    1.2579    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -0.1229    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    2.0832   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.3375    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.7105   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.2455   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.2724   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -1.5321    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.2779   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.4969   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    1.0631   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    2.0359    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -1.6720    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    0.8919   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -1.6302   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    1.8557    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    1.1440    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    3.1443    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.0051   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.2691    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.2051    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -1.7934   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894   -1.6148   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    0.4640   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.5775   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.4310   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    0.9069   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    3.0610    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.9849    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.3597    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -1.8727    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775   -0.7676    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -2.5112    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    0.7539   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620    0.9658    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.8566   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -2.1481    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.5444   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -2.2535   -1.0570 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 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
 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
M  END
> <PUBCHEM_COMPOUND_CID>
5281519

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.29
11 -0.29
12 0.14
13 0.14
14 0.14
15 0.14
2 -0.28
26 0.15
27 0.15
3 0.14
4 0.28
5 -0.28
6 0.14
7 0.14
8 -0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 9 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
005096EF00000001

> <PUBCHEM_MMFF94_ENERGY>
33.5229

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408599236904681403
12654215 9 18408321094527057076
14181834 199 18265594615348766278
14251711 518 17830469279557298730
14251745 187 18335708268660659932
14817 1 14641553597148455428
15775835 57 18260838085250289447
16945 1 18200030625594811155
17775402 16 18334864895923350581
17834072 14 18266999701083413496
18186145 218 18260545615547762455
20645476 183 17172649421722925652
20645477 70 18129660928250873447
21249577 28 18190744137243328117
21947302 44 18261385723645339119
220403 375 17551224503565286448
22112679 90 18194124010285860378
2334 1 18338236071936741427
23402539 116 18341326704733911958
23419403 2 17611419187657417900
23557571 272 17771899442308290162
23559900 14 18268167503725535148
257057 1 18119795933316187306
2748010 2 17907031916526566392
2897 32 18118138990926038948
3323516 105 18266463290286918975
353137 74 18189071853304091972
5262128 65 17916610698450345036
57483677 104 18197222670139029595
63268167 104 18336558139434898935
7364860 26 18130505335389264544
7832392 63 18057619680394542537

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.17
2.51
1.26
3.45
0.41
-0.13
-0.97
1.39
-0.67
-0.43
-0.77
-0.04
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.866

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
