NMPC 1617-α-Bourbonene (530816)
  -OEChem-12162311553D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.4410    1.3744    0.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2345   -0.0139    0.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4109    0.8050   -0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8478   -0.6173   -0.6396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6398    0.1814   -0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6434    2.3493   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.6362    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    0.7264   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -1.3712    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.8337    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -0.7977    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -0.6314    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -2.7552    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -2.2332   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.4866   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -0.4119    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    1.1787   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.1281   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.0792   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    3.3268    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    2.5232   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    2.0472   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.7484    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.7747   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    1.5254    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    2.0594    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    2.7480    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    1.0780    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.7138    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -0.9711    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -2.7700    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -3.4022   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -3.1823    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -2.3739   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -2.9370    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -2.5164    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.4853   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -1.2365    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.4854    0.1866 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 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
530816

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
17
15
3
18
7
13
14
10
9
6
8
12
11
1
5
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
13 0.14
30 0.15
4 0.12
8 0.14
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 11 14 15 hydrophobe
4 1 2 3 4 rings
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0008198000000002

> <PUBCHEM_MMFF94_ENERGY>
37.4377

> <PUBCHEM_FEATURE_SELFOVERLAP>
28.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343865532673915081
10967382 1 18409728439324811590
12382932 28 18341607161433809410
12423570 1 15520358499181534205
13024252 1 15140973802802438333
13027679 85 18340769333615375537
13140716 1 18339922744006032378
13380535 21 18191594253200351677
14115302 16 18260275143881534574
14648413 74 18263356061383267229
15001771 113 18411142445579769752
15076042 46 18130794429696207921
15375462 189 18259705601058667130
16945 1 18263924508994956885
17990270 104 18192144013166762634
20201158 50 18410006641552370918
20510252 161 18199465463427511329
20511035 2 18200867499846070181
20645477 70 17903063775100096543
21501502 16 18265615579384805439
22721475 48 18410857680732041246
22802520 49 18115306825145538491
2334 1 18050846916405912110
23402539 116 18198890448900256710
23463225 33 18410573942418153630
23552423 10 18263081183291460213
23559900 14 18338790131867087666
2748010 2 18266732678761188300
3312278 4 18410576197328815826
427121 178 16195689029319092433
5255222 1 17477199900172748357
5493415 88 18266175209186205530
568465 68 17548421861004824865
5902787 121 18261946453274904410
7364860 26 18268427017669147932
81228 2 18127131875086658344
8809292 202 18261675964671724882

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.88
2.67
0.91
2.54
0.58
-0.15
1.79
0.3
-0.17
-0.44
-0.31
-0.27
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.115

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
