NMPC 1622-α-Caryophyllene (3-Carene) (26049)
  -OEChem-12162312033D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.5288   -0.2173    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -0.5219   -0.9784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9265    0.9068   -0.6166 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7492   -1.0815   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    1.7666   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4739    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -0.4794   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.1858   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    1.0899    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592   -0.8035    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.9307   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.4728   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -1.3398   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -2.0239   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    2.2345    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.5857   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.5168    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.1559    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.3046    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.1608    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -1.5232    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.2888   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.6967    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -1.1409   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -1.6658    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -0.0998    0.8190 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  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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>
26049

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.14
11 0.1
12 0.1
2 -0.19
23 0.15
3 -0.19
4 0.23
5 0.23
6 0.09
7 0.09
8 -0.28
9 -0.29

> <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>
000065C100000001

> <PUBCHEM_MMFF94_ENERGY>
21.7811

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343585161414057159
10857977 72 18412256233736768898
12423570 1 16187517905097881436
13024252 1 17386289779196422670
137420 1 11649599578019883309
16945 1 17775288270040791695
20201158 50 18186238415981468794
21040471 1 17840306945087936157
21922407 69 17345495814641306251
2748010 2 17841151056764835798
29004967 10 18410858771547953570
369184 2 18335695014380781442
5084963 1 17989488519620138038
528862 383 18265051525572216852

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.48
1.39
1.08
0.48
0.54
0.25
-1.11
0.44
0.32
-0.08
-0.29
-0.19
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.306

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
