NMPC 671-b-Gurjunene (6450812)
  -OEChem-12012308253D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.9384    0.1967   -0.5409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2675   -0.3181   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -1.2516   -0.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0579    0.7222    0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4917    0.1599    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5765   -2.3058    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -1.3541    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4762    0.0799   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -0.4645    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -2.3099   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    2.1820    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    0.8357   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    2.2840   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -1.6840    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    3.2275    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.7636   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -1.5773   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    0.6300    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    0.6072    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -3.2696   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -2.2619    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.5867    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -0.6622   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.0467   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.1738   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -0.7529    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.4811    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.2224    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -3.3306   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.0903   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.3725   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    0.8011   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    2.6917   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    2.9098   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.5759   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.0301    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -2.7162    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    3.0848    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    4.2439    0.4845 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 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 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>
6450812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
11 -0.28
13 0.14
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.23
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00626E7C00000002

> <PUBCHEM_MMFF94_ENERGY>
47.2932

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.273

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18053103925972560438
10967382 1 18338793515309468564
12382932 28 18340194306340577226
12423570 1 12330508909950341708
13132413 78 18196923577734173360
13140716 1 18410572911695055322
13172582 1 18412826871639608003
15490181 7 17762055836447264559
15775835 57 18047476913240327085
16945 1 18265615574778601661
193761 8 17978220887662535846
20511035 2 18199173173955523974
20871998 184 17907582428318138544
21041028 32 18338251353319630505
21130352 189 18337382760355426443
21501502 16 18264768942641955167
21639500 275 18267003120404713823
22344851 341 17765439038210796488
2334 1 18267020755087198286
23388829 49 18268425741799688180
23419403 2 17253087226957456032
23559900 14 16178760355382453440
25 1 18264212589441471229
2748010 2 17692813683756199622
305870 269 17977935014718403032
3071541 158 18260820471409989028
5255222 1 18047474705616483431
528862 383 18262240026821001299
549884 4 17984712370037368821
63268167 104 18339079401396985779
7364860 26 18268420420335214940
81228 2 17903916647771242896

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.94
3.21
1.03
1.22
1.53
-0.09
-1.33
0.14
-1.32
-0.24
0.32
0.1
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.006

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
