NMPC 989-d-Selinene (520383)
  -OEChem-12012313213D

 39 40  0     1  0  0  0  0  0999 V2000
    0.9213   -1.0470   -0.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2959   -1.4317    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.6553    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    0.4782   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.6592   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -1.2820    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.3276   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    0.8427    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -1.6410   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.1530    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    0.9331   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    0.6654   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    2.8358   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.1352   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.6157    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.5087    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -1.2272    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.3037    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -2.7488    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -0.9146   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -0.9484    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -1.5005    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.9417   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    1.3550   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    1.1415    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -2.7271   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -1.4524   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -1.2155   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    1.9605   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.7133   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    3.2542    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    3.2259    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    3.2244   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -1.1705   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.1527   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    0.3190   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    1.0898    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -0.4047    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    1.1578    1.0672 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  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  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>
520383

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
3
1
6
2
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.28
11 -0.15
12 0.14
13 0.14
29 0.15
4 -0.14
6 0.14
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
6 1 2 4 5 7 8 rings
6 1 3 4 6 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0007F0BF00000004

> <PUBCHEM_MMFF94_ENERGY>
25.4444

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341611477886283294
10608611 8 18334010639918845805
10967382 1 18408322168411123880
10980938 120 18410007728368611040
11132069 177 18410283714340200738
11471102 20 18408599249399004828
12251169 10 18408888446732149617
124424 183 18040712545902341002
12491281 212 18202006542463439307
12654215 9 18042113272081509573
13134695 92 18263913376392136132
13140716 1 18264209282379944120
13380535 21 18189066450018864840
13380535 76 18410008870561152795
13581323 91 17095531698927189803
13897977 150 18336827601509590377
14144814 61 18410012113403762833
14251717 144 18411409614162627957
14344429 50 18261120638168962438
14648413 74 18263084490759338448
14911166 2 18407761417581288998
14993402 34 18272367572995981878
15219456 202 18262241122069122051
15775835 57 18409453621673867396
16945 1 18335415759933791954
18186145 218 18410857650809461117
200 152 18201992257908563151
20201158 50 18410011009428440426
20511035 2 18192438686799383644
20606313 2 18410289186002039204
20645477 70 18337944594181834151
21501502 16 18265054806626485666
21524375 3 18267861877007975677
21639500 275 18339067289642277069
22094290 62 18337669819021769520
22892500 29 18115009857984427677
2334 1 18047756184751043720
23402539 116 18198050396458016718
23402655 69 18340759360970567301
23419403 2 14366040679216493314
23493267 7 16298382410262548073
23557571 272 15841551843234209129
23559900 14 18267317585621941220
25 1 18335141985654016872
2748010 2 18119536680542184652
3060560 45 18202563960451602142
474 4 18411983589487417881
528886 8 18411414025194378138
53812653 166 18334016103153877490
63268167 104 18408603647461301361
69090 78 18411133658498811583
7364860 26 18341049700670151232
74978 22 18410013281471258947
77492 1 17917707994228410633

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.02
2.16
1.04
3.69
0.78
0.15
1.04
-0.09
-1.48
-0.03
0.61
-0.32
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.867

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
