NMPC 607-a-Thujene (12444324)
  -OEChem-12012306263D

 26 27  0     1  0  0  0  0  0999 V2000
    0.4956   -0.3217    0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7226   -0.7671   -0.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0753   -1.7004    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    0.8520    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080   -0.2052   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.1500   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.0616    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    0.9750   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.0626    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    0.0184   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -0.9654   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.9179    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -2.5536    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    1.7746    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.6120    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.1131   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    1.8244    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.9439   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    0.9678   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    0.9175   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.8620    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -0.0546    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -0.9004    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.1506   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    0.7653   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790   -0.9728   -0.4334 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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12444324

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.14
11 0.1
12 0.1
13 0.1
17 0.15
2 -0.06
3 -0.2
4 0.23
5 0.09
6 -0.18
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00BDE2A400000001

> <PUBCHEM_MMFF94_ENERGY>
24.8808

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17988652899721155001
12423570 1 9907917599809720131
12716758 59 17559968622897841782
12897270 3 17131836438751799148
13024252 1 14057001658639582790
137420 1 13656002294757188738
14993402 34 18113620062776699430
16945 1 18131359625948946115
20653085 51 17603877731443403260
21040471 1 18342188725764701554
23402539 116 17489290976145735412
23552423 10 18055362344336513527
2748010 2 17770206477663296811
29004967 10 16950565433095877882
369184 2 17917992763323672714
5084963 1 18337112271873228638
528886 8 17968086525748438079
68250623 7 16806459178299024067

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.75
1.26
1.16
0.28
0.27
-0.13
-0.43
-0.69
0.03
0.13
-0.26
-0.31
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.043

> <PUBCHEM_SHAPE_VOLUME>
122.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
