NMPC 1209-Longifolene (289151)
  -OEChem-12162304563D

 39 41  0     1  0  0  0  0  0999 V2000
    0.5339   -1.0090   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5180   -0.3152   -1.2043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1489    0.8051   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4903   -1.2712    0.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8791   -0.3132    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.5053   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    0.1035    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -2.0981    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    2.1455   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    1.1590    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    2.1119   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    1.1232   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -0.4164   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -1.1098    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    0.5899    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.9783   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.0398   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.7710    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -2.2470   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -1.2301   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -2.0132    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -3.1593    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    2.7599    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    2.7147   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.5179    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.2428    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    1.9093   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.1278   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    2.0018   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.3397   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.3080   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.4629   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    0.0906   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.0214   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -0.7418    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -2.1746    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.0226    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    1.5881    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -0.0048    3.1404 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  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  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
289151

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 -0.3
3 0.14
38 0.15
39 0.15
4 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 13 14 hydrophobe
7 1 2 3 4 6 7 8 rings
7 1 2 3 5 9 10 11 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>
0004697F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1646

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18195502965265424636
12423570 1 9912687453039187099
12524768 44 18342178855998414252
13024252 1 17095812031194718690
13172582 1 18269840813327978600
13898156 1 17413056492089515361
144361 1 18272651263880352996
14713566 1 17988344975998290363
14817 1 13646312681065414563
15001771 113 17983872347263975414
15076042 46 17752776723097798562
15557651 10 17840892684222050570
15775835 57 18337947879409653100
15881359 60 18413387622796367393
16945 1 18129649808121679317
19868273 325 18335427876131434222
20082192 1 18272376403311475190
20511035 2 18115041722305137501
20645476 183 17460050508287697134
22344851 12 17037047610204289001
23236772 104 17695370439016550408
2334 1 18266170819624004132
23419403 2 16690974147639313601
23559900 14 18340482254698419310
241688 4 18410857706612484960
2748010 2 18338792441699656508
369184 2 18334564750750333826
5084963 1 17915457186172265246
528886 8 18122602999602968677

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.26
2.19
1.56
1.46
0.38
0.54
-0.26
-0.18
-0.37
-0.27
-0.35
-0.11
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.49

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
