NMPC 1602-Zingiberene (92776)
  -OEChem-12162311513D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.3351   -1.3277   -0.5832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5691   -0.1794   -0.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1740   -1.9030    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.6163    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.4385   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.3477   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.9197    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    0.0758    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.7140    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    0.7520   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306   -0.3340    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.3852    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.9638   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    1.3482   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    2.1320    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -0.9653   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.6595    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -2.3375    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -2.7480    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -1.6893    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.3953    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -2.9117   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -3.2353   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.0950   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    0.4462   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -0.1550    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.4650    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    0.0231    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.1455   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -1.0793   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    2.4518    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.9340   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    1.3007    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    0.4765   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    1.9388   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    1.9471   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.7815    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    1.8482    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.7192   -0.0736 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  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 10  2  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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>
92776

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
32
21
55
33
46
39
52
47
35
45
22
13
48
42
44
30
50
38
51
14
10
9
40
23
18
29
54
49
26
36
5
34
37
41
8
53
31
20
28
25
27
4
17
3
12
15
16
7
19
43
24
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.29
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.14
25 0.15
28 0.15
29 0.15
30 0.15
4 0.14
6 -0.29
7 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
3 13 14 15 hydrophobe
4 1 3 7 11 hydrophobe
6 2 4 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00016A6800000001

> <PUBCHEM_MMFF94_ENERGY>
24.1827

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18343018895899156393
11471102 22 15068617223258699626
11543360 7 13254802351849664610
11615756 56 18202562899484189217
11725454 13 16341979201655331658
12077114 3 18410012173369638033
12138202 97 17274261780856991806
12251169 10 17312822701461823335
12400797 292 12319442325174365418
124424 183 17275112764629250962
12500047 106 18130222783030124198
12633257 1 15574711421691549832
13764800 53 18337405889160309257
14123255 352 18410007749580119268
14251764 30 11383541373824169869
14957384 54 18336816602335975576
15061688 2 18410568470745823997
15209294 21 18040709325104318824
15276787 5 15140965019879031221
15775835 57 18113056030264828473
15852999 172 18411704257636103755
17834072 32 18408886239420172269
18186145 218 17560258980136043454
18915474 69 11455883685032168465
18981168 100 18047787860583238427
19766037 51 11887658590425314677
20112054 60 18342184392163967817
20233049 118 18411417328119512200
20645477 56 17914905459464247714
21524375 3 18410289194739738247
21713013 43 14476663214323350701
21947302 44 18267590104826629847
23402539 116 18272642493530780557
23402655 69 14692028941373425578
23419403 2 17049047405395940650
23557571 272 18271812379890776971
23559900 14 17417545713226701588
305870 269 18410293588249007230
328317 168 18271799125579510005
633830 44 16987462891371475226
81228 2 17340123755416030759
83771 10 9439396947903509539

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.69
2.16
1.34
0.19
0.55
-0.09
-5.68
0.06
0.97
-0.25
-0.16
0.17
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.467

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
