NMPC 1457-Sabinene (18818)
  -OEChem-12162310553D

 26 27  0     1  0  0  0  0  0999 V2000
    0.4641    0.3357   -0.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7261    0.7550    0.5848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1224    1.7118   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -0.7898   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.2141    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -0.1282    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -1.2867   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -1.0211    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.1507   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    0.0586    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.9448    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.9384   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    2.5627   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -1.6208   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   -0.4115   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.0938    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -2.1454    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -1.5885   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -1.9586    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -1.0385    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -1.0050    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -0.7519   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    0.1573   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    1.0161   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.9195    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -0.6448    0.0945 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  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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>
18818

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 -0.3
11 0.1
12 0.1
13 0.1
2 -0.06
25 0.15
26 0.15
3 -0.2
4 0.09
5 0.09
6 -0.18
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <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>
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>
0000498200000002

> <PUBCHEM_MMFF94_ENERGY>
22.7812

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343591737135555313
10857977 72 17917987304219746971
12423570 1 9534108814768746222
12897270 3 13406786718511790635
12932764 1 18334849537072931141
13024252 1 16877942719924569340
14993402 34 18342177790825484397
15310529 11 17531241751339514005
16945 1 18130781244214953579
18185500 45 18336817710199881714
20645464 45 16844991477774857170
20653091 64 18049714423703125595
21040471 1 17846509148778394775
23235685 24 17989492909129390597
23552423 10 18120650494305619909
2748010 2 17912376329143323189
29004967 10 16950279619906889888
369184 2 18040425577609600656
5084963 1 15626226818370081401
68250623 7 17752486455996160824

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.71
1.32
1.1
0.18
0.18
-0.08
-0.31
-0.51
0.08
0.12
-0.34
-0.27
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.496

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
