NMPC 1090-Guaia-1(10), 11-diene (520826)
  -OEChem-12162303123D

 39 40  0     1  0  0  0  0  0999 V2000
    0.7925    0.7101   -0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7490    1.7985    0.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4897   -0.5836    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.8838    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    1.1378    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.2744    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.0303   -0.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0097   -1.8225   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.4790   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -2.0629   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    3.0958   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    0.4421    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -3.0779    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    0.2442    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    0.9576   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.7758   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    2.0252    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    0.6647    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    1.9403    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.6515    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.1175   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -0.2959    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -0.9532    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    0.2263   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.9965   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -1.7302    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -1.6928   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -3.1455   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    3.8148   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.9256   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    3.5553   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -2.8885    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -3.6392   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -3.7140    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.8083    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.8286    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    0.5717    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    1.2521   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    1.0978   -1.7490 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  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  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>
520826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
16
8
26
3
20
6
21
4
10
17
11
13
27
5
24
15
12
25
7
14
2
9
23
18
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
12 -0.28
13 0.14
14 0.14
15 -0.3
3 -0.28
38 0.15
39 0.15
6 0.14
7 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
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>
3

> <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>
0007F27A00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3834

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.173

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410572911504637884
10465860 228 18199761258110094873
10967382 1 18411132502878003612
10980938 120 18411135814128990219
11471102 20 18410568457639467069
11471102 22 18335995168302105579
11680986 33 18412547582827962482
116883 192 17619059534591752773
12346645 6 18341048532201416605
12382932 28 18341610429840416747
13140716 1 18340486797623598032
13380535 76 18411130359715982455
13897977 150 18410570695612671421
14026960 21 18262245550623645681
14251717 144 18341322302244175207
15279307 12 18272089452125069615
15309172 13 18338803415251498345
15442244 35 17980761532817180953
15490181 8 18122905593044812478
15502708 68 18411697694835975936
15775835 57 18338237175358428940
16945 1 18410012117529807942
18186145 218 18272380813968984332
18219364 16 18408604785949595849
19049666 15 17824824443148454657
20510252 161 17694502945827484667
20645476 183 17971765616530905356
20645477 70 18338791196623383847
20671657 1 18342461430423611470
21029758 27 18051142397445470662
21130352 189 18121778335548509079
21501502 16 18194960970451990383
21524375 3 18199471145758830111
21639500 275 18340189826858603021
21731228 192 18265337394157858402
22094290 62 18411698824496933200
2334 1 18051692445031836860
23419403 2 17536569838912413390
23558518 356 17976532042524227778
2748010 2 18267026248276120702
276578 36 18130519577558879507
3060560 45 18411980265124455460
31174 14 18263101950022825987
350125 39 18122065570012735312
528862 383 18339356375184874539
7364860 26 18342738464435864494
77492 1 17489018263350512949
81228 2 17260467492341665187
8272917 22 18270121202274198725

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.44
3.03
0.96
4.13
0.56
0.2
-2.01
0.78
-2.5
-0.52
0.58
-0.02
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.65

> <PUBCHEM_SHAPE_VOLUME>
176.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
