NMPC 567-Allo Ocimene (5368821)
  -OEChem-12012304023D

 26 25  0     0  0  0  0  0  0999 V2000
   -2.9624   -0.0641    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.5997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    0.1074    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.9618   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.4038    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.5959   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.3315    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.6863   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    1.1904    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -0.7740    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.7726   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -2.0241   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.6552   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    2.0546    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    1.6537    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.0016   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.9904   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    2.0027    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -0.7559    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.7461   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    0.7439    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 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>
5368821

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
4
7
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.14
11 0.15
12 0.15
13 0.15
2 -0.14
23 0.15
3 -0.15
4 -0.15
5 -0.15
6 0.14
7 0.14
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 1 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051EBF500000001

> <PUBCHEM_MMFF94_ENERGY>
12.8155

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11240000057270090766
12162725 195 18411140246804459901
12932764 1 17095791187749975819
13922767 16 18272365373993877168
14123238 8 18273214213949838262
14144814 61 18408882910535161763
14252887 29 18131357380267022070
14325111 11 18410855477524321793
17802600 8 18411131446416619813
17834072 33 18339081592152092828
17834076 25 8430319039073559223
18186145 218 18040991851973262561
18342897 14 18409448064249930408
190213 19 17846780697800899595
1986462 14 18408605842490237487
20645477 70 17916871201555884822
20671657 1 18189906498620506828
22485316 2 18410007711289254458
23402539 116 18343293774127535831

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
8.65
1.29
0.62
0.61
0.52
0
-1.06
0
-0.33
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.967

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
