NMPC 1609-α- phellandrene (7460)
  -OEChem-12162311533D

 26 26  0     1  0  0  0  0  0999 V2000
    0.7532    0.0049    0.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1123   -0.0328   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.3187    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -1.2336    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.2410   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.2660    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    1.2119    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.0340   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -1.2008   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -0.0774   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.0042    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -0.0917   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    1.6774   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    2.0959    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -2.2082    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.4119    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    1.1706   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    2.1287   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -1.3665    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -1.2003   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -2.1900   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    2.1406    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.1210   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    0.9031    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694   -0.6773    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.5517   -0.9577 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 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  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>
7460

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
15 0.15
22 0.15
23 0.15
3 0.14
4 -0.29
7 -0.29
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001D2400000005

> <PUBCHEM_MMFF94_ENERGY>
18.3069

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411141333578657955
11062470 55 11815893453242136131
12032990 46 18409455777911149171
12897270 3 18411422842804460732
12932764 1 17418368116693682592
14325111 11 18410575076242098785
15775835 57 18411985783941100548
16945 1 18411702101277255761
17844478 74 18040724666569043017
193761 8 17546164568217987721
20201158 50 18343586222355505286
21040471 1 18411134710327643944
21293036 1 18409162247008425725
23235685 24 18411414033800123797
23402539 116 18272639130534373565
23402655 69 18195790901012769805
23463225 33 18337671914744237834
23552423 10 18333732429238514950
2748010 2 18266742574160252775
3248919 1 17346602949793775894
369184 2 18411136939415670514
5084963 1 18270678666952820922
528886 8 18339639039735430139
7364860 26 18343301466519412146

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.98
1.55
0.64
0.47
0.03
0
-0.08
0.16
-0.49
-0.01
-0.03
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.554

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
