NMPC 224-2-Carene (79044)
  -OEChem-10132317103D

 26 27  0     1  0  0  0  0  0999 V2000
    1.6259   -0.1827   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9295    0.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5614   -0.5128    0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1896    1.6738   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -1.0580    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -0.4842   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.4095    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.2086    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.2953    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.8693   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.5523    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.8371    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    1.6354   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.7397   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -2.1381    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.2160   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -0.4577   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -1.4908   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -1.4586    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.1588    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.2108   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    1.6221   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.6220    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -0.4613    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184   -1.9597   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -0.6223   -1.3419 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  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>
79044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.14
11 0.1
12 0.1
15 0.15
2 -0.19
3 -0.06
4 0.09
5 -0.19
6 0.09
7 0.09
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000134C400000002

> <PUBCHEM_MMFF94_ENERGY>
24.8829

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18261970591064687797
12423570 1 11887680610174021626
12716758 59 18051982424207232958
13024252 1 17386296402109813752
16945 1 18335708255712136146
18185500 45 18041276560954826193
20653085 51 14923957768215951414
21040471 1 17904198127048481225
23402539 116 18340755001161997823
23552423 10 17969786267719994618
241688 4 18408321081763682505
2748010 2 18336537317750329293
29004967 10 16988563468177397362
369184 2 18338515244710670258
5084963 1 18272366498900567539

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.69
1.4
1.01
0.39
0.51
0.27
-1.13
0.24
0.45
0.01
-0.36
-0.15
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.094

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
