NMPC 1091-Guaiene (6949)
  -OEChem-12162303123D

 39 40  0     1  0  0  0  0  0999 V2000
    1.1483   -0.8261   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    1.3213   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9545    0.4460    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -2.0384    0.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4817   -0.9869   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.4520   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.0406    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.9023    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.9453    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    0.4092    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.6710    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -2.4614   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0299   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.4145   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    2.3761   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.2427   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -2.8582    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.4813   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -1.5607   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    0.5819   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.7192   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.9180    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    2.1265    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -1.6042    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.8959    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -0.8023    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -1.4795    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    2.2578    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    2.2673    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    0.7743    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.7357   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -3.3354   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -1.6618   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    1.1920   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -0.2583   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -0.1221    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    2.5192   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    3.1714   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    2.5022   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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>
6949

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.28
13 -0.28
14 0.14
15 0.14
2 0.14
3 -0.28
4 0.14
5 0.14
7 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00001B2500000006

> <PUBCHEM_MMFF94_ENERGY>
26.8685

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339077069034714719
12077114 3 18337103579360627104
12138202 97 18269550709999405384
13132413 78 16814875596164818802
13294875 104 17970618589569300226
13299463 15 18341051805130149813
13464514 151 17758121397238126796
13538477 17 17458625682925691872
14614273 12 17913207851933746830
15490181 7 18411981386053039922
15775835 57 18412266116540841877
15852999 172 18334852814090637243
15881359 60 18123471845558877187
16945 1 18114753731793940979
17357779 13 17767676527410249167
17844478 74 18045526323667476939
18186145 218 18343585105521765281
18534176 82 17968111831959516235
20511035 2 18334576806918829434
20645476 183 17531252798106253650
21296965 12 18337685164739536063
21524375 3 18335700503243581603
21947302 44 18043247942490814685
220403 375 18335975415489178194
22802520 49 18410304604813234527
23402539 116 18116694370107310749
23493267 7 17822867462653465288
23559900 14 18270699584646410838
238 59 18047727348810481381
25 1 18121228575471217829
2748010 2 18267883820101301586
549884 4 17760366591750858829
5845 1 17194627593651517730
7364860 26 17980467980218061689
7832392 63 17410219404203192977
81228 2 17978515565294751307

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.62
2.58
1.29
0.27
0.65
0.07
-2.35
-0.99
0.33
-0.25
-0.03
0.16
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.084

> <PUBCHEM_SHAPE_VOLUME>
175

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
