NMPC 500-8,9-dehydrocycloisolongifolene (594593)
  -OEChem-11112301063D

 37 40  0     1  0  0  0  0  0999 V2000
    0.4161   -0.5918   -0.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5039    0.5831   -0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2651   -0.4333   -1.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8513    0.2797    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.2871    0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3591   -1.6559    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.3933   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.3461    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    1.9108   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    0.9432   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9386   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.6652    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    2.1063   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.1747    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.5446   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -0.2256   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.8857    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -1.5474    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -2.6690    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -2.4017   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.0596   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    2.7758   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    0.7317   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    1.2564   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    2.0108   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779    0.4903   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    0.8644   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.3755    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.2070    2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    1.7521    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    3.1130   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    0.0532    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.6346    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.0878    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -1.7216   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -1.3788   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.4653    0.2157 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  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
594593

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.14
13 -0.29
16 0.1
2 -0.05
22 0.15
3 -0.19
31 0.15
4 0.09
6 0.09
7 0.09
8 0.09
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 4 11 12 hydrophobe
3 8 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000912A100000001

> <PUBCHEM_MMFF94_ENERGY>
69.4491

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18410860987761647265
12326174 3 17968365866585325504
12382932 28 18335976558325018920
12423570 1 10918807946009959423
12491281 212 17988382406522211184
12524768 44 18410573976814756790
12808571 1 17985857940751846441
13024252 1 17168427038946914647
13172582 1 18340212881836800777
13898156 1 17987236809900461389
144361 1 18343021068777782464
14993402 34 18341614767799590325
15557651 10 17841712911301227234
15881359 60 18121189048829203109
16945 1 18266189335169975255
21501502 16 18189611812139166469
22344851 262 18201139019088484534
23236772 104 18050862300815320681
2334 1 18335984284591181150
23419403 2 16328987457854849001
241688 4 18339351968643225082
2748010 2 18335140916207179854
369184 2 17822279214994588539
5084963 1 18200593583869128675
528886 8 18410014347018754694
63268167 104 18410578400388686272

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.64
1.96
1.4
0.26
0.34
0.43
0.08
0.33
0.34
-0.31
-0.2
-0.11
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.797

> <PUBCHEM_SHAPE_VOLUME>
169.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
