NMPC 616-b-Caryophyllene (5281515)
  -OEChem-12012306303D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.4611    0.0471    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.4643    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5923   -0.9178   -0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9999   -1.4224    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    1.7655   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.3501    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.4864   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -1.6514    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.3694    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.8940   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.3838    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.7632   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.0718    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.5672   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2868    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.5266    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.8503   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -2.0931   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -1.8914    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    2.5265   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.6181   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    1.4244    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.1685    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.0393    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.2604   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -0.0240   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.5607   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.7920    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    3.2137   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.8355   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -2.0420   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.8858   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.8521    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.8934    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.5964    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.7462   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    0.9112    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.2787    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.6409    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  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 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 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>
5281515

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005096EB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5708

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17980775839221238676
10980938 120 18410860945212842513
12382932 28 18339915030049758768
12423570 1 15808616745212193880
12524768 44 18341330007257436991
12654215 9 18262790783378113293
13140716 1 18410857702222513938
13172582 1 18263075685733509681
13897977 150 18340769342120966157
14178342 30 18270115850343904513
14251711 518 18265891367603445463
14251745 187 18341057380234985888
14817 1 16447308189279731858
15490181 8 17977671131864043357
15775835 57 18339091457306836774
15852999 172 18051948583927955140
15881359 60 17621320568643094706
161256 15 18339643334718784148
16945 1 18342179963878410965
17775402 16 18189895318667050301
20511035 2 18124325066914223982
20645476 183 17386850693583265596
20871998 184 17185881034407889416
21524375 3 18122054566517545546
21947302 44 18341617087166325950
230 275 18334006185979510222
2334 1 18194402427113935294
23419403 2 16468761761102310294
23493267 7 16950570934722325413
23559900 14 18340782533036651676
241688 4 18339371755652581272
25 1 18337684086802659860
2748010 2 18339084920345721150
2897 32 17974860462479320556
353137 74 18190188888250560772
53812653 166 18341057384234456624
63268167 104 18340497711103737840
7364860 26 18131068208202319870
7832392 63 18130515171180967921
81228 2 16387595413324212731

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.59
2.43
1.27
2.16
0.02
0.21
-0.49
-0.07
-1.15
0.29
-0.14
0.07
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.151

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
