NMPC 1078-Germacrone (6436348)
  -OEChem-12172311233D

 38 38  0     0  0  0  0  0  0999 V2000
    1.1758   -1.4051   -1.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.3163    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.1884    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    0.3725   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    1.5593   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.5343   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.8492    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.6696    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    1.7121    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.0060   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -0.8546    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.4524    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    1.3694   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -2.3429   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.7696    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -0.7699    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    1.8501    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    1.7503    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -0.6570    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557   -0.2910    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    1.4013   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    2.4977   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.5497    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -2.8978    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.8386    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.4520    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.3645   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    1.5422   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    2.0905   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.3814   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.8329   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.3831   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.6645    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    2.1033    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    2.5573    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -0.5940    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.9725    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -1.6781    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436348

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.49
11 -0.29
12 -0.28
13 0.14
14 0.14
15 0.14
16 0.14
2 0.14
25 0.15
26 0.15
3 0.14
4 -0.12
5 0.28
6 -0.28
7 0.2
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 12 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
13

> <PUBCHEM_CONFORMER_ID>
006235FC00000001

> <PUBCHEM_MMFF94_ENERGY>
37.953

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18044111256471031809
11132069 177 18268995447863507152
12011746 2 18046054970144249246
12077114 3 18041271076244587904
12382932 28 18341060665500092681
12491281 212 17418369186204031180
13172582 1 18335431165918276617
14251711 518 16756077575597558230
14817 1 15048385255999208527
15775835 57 18270970157898774170
15852999 172 17315904473804453997
15881359 60 18260548952636949149
16945 1 18270113505370816884
17834069 15 18334853905471383314
19930374 2 18114171999985775773
20511035 2 17680432143540139255
20525323 117 18272088352655633191
21501502 16 18339920515197391984
2334 1 18335983185438333868
23388829 49 17836643393913754078
23402539 116 18054782047152998263
23419403 2 12835634189789201633
23590187 152 18409445907749222992
257057 1 17835229426319075147
2748010 2 18191599553195126797
2897 32 16319789201401396397
69090 78 18410569578894904721
81228 2 18190741031929238770

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.95
2.54
1.38
2.37
0.38
0.33
-1.21
-1.55
-0.6
0.35
-0.51
0.07
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.831

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
