NMPC 563-a-Humulene (5281520)
  -OEChem-12012303593D

 39 39  0     0  0  0  0  0  0999 V2000
   -2.3871   -0.0220   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    1.4281   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -1.0206   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.2094   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -0.1968    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.6753    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    1.9169   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.9072    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -1.8772    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    0.6501    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -2.5682    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.5619   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -0.6075    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    2.1443   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.6584   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    2.1618    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    1.6151   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -0.9279   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    0.5267   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0934   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -1.2096   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    0.5474    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -1.1799    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -0.0711    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.5657    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    2.8038    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.9783    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.0126    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.6633    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.6951   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -3.2018    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -3.2438   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -0.6666    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    2.3465   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2754   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    3.0148   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175   -1.4362   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -2.6737   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.9832   -1.5980 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  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  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>
5281520

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 0.14
11 0.28
12 -0.28
13 -0.29
14 0.14
15 0.14
18 0.15
2 0.14
25 0.15
28 0.15
3 -0.29
33 0.15
6 -0.29
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005096F000000001

> <PUBCHEM_MMFF94_ENERGY>
34.6336

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18194968443953587195
104564 63 17764042271717025036
11132069 177 18341316882211816544
11321824 6 17333639978512167814
12011746 2 18409719673623400412
12382932 28 18267015253112532856
12524768 44 18412261731231760219
12696612 119 18261674890797687730
14181834 199 18336816589107844725
1420 336 16753807560727590715
14250199 8 18273495654493055015
14251711 518 18196928877359936631
14251717 144 18340192073147545655
14251745 187 18271538584457769644
14817 1 16969150817389948892
15775835 57 18128814316670937881
15852999 172 18052513737326102465
15881359 60 17833501908857436068
16945 1 18341890783730332328
18219364 16 18334860536753351235
19868273 325 18051696546889323391
19930374 2 17900222443627050472
20201158 50 18409439289251813251
20511035 2 17977091689484079928
20645476 183 17680710637593255972
22721475 48 18339080380649646232
22802520 49 17624708851242323558
2334 1 17833550471915475915
23419403 2 14722879996403277650
23559900 14 16831777255423953446
2748010 2 18265608797309724028
2897 32 18410008831927435720
42630746 31 18339917217042557183
66348 1 17978789008698059170
7364860 26 18202282519723807420
7832392 63 17984983683321800329
81228 2 17828763936980790337

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.53
2.88
1.27
2.36
0.1
-0.21
0.26
-0.09
-1.44
-0.32
-0.12
-0.13
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.627

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
