NMPC 1411-Pimara-8(14),15-diene (440909)
  -OEChem-12162310393D

 52 54  0     1  0  0  0  0  0999 V2000
    0.8570   -0.6264    0.0171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8077    0.5861   -0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4943   -0.4015   -0.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3276    0.4343    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.9415   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.9132    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -0.9576   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.9556   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -2.1131    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    2.1427   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -1.5729   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.7419    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -1.1755   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.6610    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.4863   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    0.0139   -0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4163    1.1216   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    0.5445   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -0.4274    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.0987    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.6307   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -0.3589   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -1.9697   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -2.8101   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    2.7632   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.9341    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -1.1240   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -0.9866   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.2151    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -3.0489   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    2.3637   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    3.0390   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -1.9557    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -2.4108   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1036    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.6488    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.8094    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -0.9170   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -2.0444   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.5983    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -0.1496    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    0.7221    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    2.5059   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    1.3115   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.4440   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    2.1234    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676    1.3727   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    0.9134   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832   -0.2406   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.2246    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -0.2832    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.8946    2.2863 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  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440909

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
16 0.28
17 -0.29
19 -0.29
20 -0.3
3 0.14
46 0.15
50 0.15
51 0.15
52 0.15
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 20 hydrophobe
3 4 14 15 hydrophobe
6 1 2 3 6 8 10 rings
6 1 2 4 5 7 9 rings
6 3 8 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006BA4D00000001

> <PUBCHEM_MMFF94_ENERGY>
65.373

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603581941815337903
10863032 1 17775002422787562030
10967382 1 18411414016614973662
10980938 120 18413387631433904526
11132069 177 18411408536115371420
11471102 20 18411132537269397236
11552529 35 18198638815837094379
11578080 2 17630014140912356065
11615757 297 17988923353463468635
12236239 1 17775566438588964717
12403814 3 18408318874218875637
12553582 1 18410575119176181596
12596599 1 17988650683238722119
12670546 56 17203607081761369169
13140716 1 18123184864339251496
13221675 6 18410570699575329381
13224815 77 18187085052729749348
13296908 3 18259988141345242975
13533116 47 17561082471664886055
13675066 3 18187365441153736709
14223421 5 18115584829556630380
14289901 80 18409728447914486392
14787075 74 17751372882692761657
14790565 3 18122066670116038508
15196674 1 18411133645286667535
15209294 21 17632026273155596689
15239154 128 17989488528120363136
15309172 13 18272373057637719591
15375358 24 18113331994988136047
15375462 189 18341617013951363424
15536298 74 18272083885958067958
15848702 151 17703236113378999182
16945 1 18410854403613848820
18186145 218 17704355485193825904
200 152 18060410335996271461
20645477 70 18338229375724297535
20739085 24 18267889210232516952
21267235 1 18411987922882585846
23184049 59 18343310249179101223
2334 1 17762050347526669684
23402539 116 18260537944619984166
23419403 2 14861257048073926909
23463225 33 18411415094646392822
23493267 7 17458901527321817477
23559900 14 17313391063264364010
26918003 58 17531241747034049168
2748010 2 18194395589652802332
296302 2 17676486163890760685
3286 77 16844991434656528283
34934 24 18411127052453748437
350125 39 18339922594135824988
474 4 18041279962901383700
5104073 3 18413105048313557539
568465 68 17604445079764998291
633830 44 17894629249192550902
6992083 37 18273219698791860975
81228 2 17897727552801409325

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.14
2.03
1.41
1.37
0.04
0.84
-0.38
0.34
-1.23
-0.4
0.87
0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.681

> <PUBCHEM_SHAPE_VOLUME>
233.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
