NMPC 562-a-Gurjunene (521243)
  -OEChem-12012303593D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.0204    0.2713   -0.9352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1603    0.2431    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -1.0417   -0.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3406    0.5800   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.0578    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -0.3810   -0.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -1.6666    0.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9307    0.5309    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    0.7462   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -2.5862   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    1.7012    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.5120   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    1.6628    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.4231    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    2.9090    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    0.6332   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -1.5207   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -2.9058    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.7404    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.6828   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -2.2366   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.3644    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    1.5713    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.0953    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    1.8351   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.5070   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.3032    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -3.5436    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -2.8136   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.9181   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.0196   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.5942   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    1.4691    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -0.9924    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.7491    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -2.3677    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    2.9899    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    2.9039    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    3.8107    0.0838 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  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  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
 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>
521243

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
9
10
2
4
11
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.06
11 -0.28
13 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 -0.18
5 0.09
6 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 6 11 12 13 rings
7 1 3 4 5 6 7 10 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>
0007F41B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.7231

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.26

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411419488192331549
10980938 120 18409732824744740725
11086676 242 17906756711986129345
12382932 28 18410852187611067264
12423570 1 8424051943048889958
12491281 212 17130734775535461336
13140716 1 18409448068191833890
13172582 1 18337944589248647490
14817 1 13069769104692134174
15490181 7 18120369023597502647
15775835 57 18261111915000531622
16945 1 18268157456709904078
20511035 2 18040719164410300143
2334 1 18338802337320280070
23388829 49 18123176905696020207
23419403 2 17032138114718821348
23559900 14 18269568277339261044
241688 4 17112691493202238530
25 1 18409448072718578501
2748010 2 18339934834302008302
2897 32 18266186023808361868
5255222 1 18261666086061873181
528862 383 18260264122847804963
528886 8 18341897402491206692
53812653 166 18410575131913091453
568465 68 17824853214749379232
63268167 104 18412549781961416181
81228 2 16967163419815372435

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.71
2.79
1.14
1.42
0.02
-0.32
0.78
0.18
-0.75
-0.48
-0.01
-0.1
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.852

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
