NMPC 136-2(1H)Naphthalenone, 3,5,6,7,8,8a-hexahydro- 4,8a-dimethyl-6-(1- methylethenyl)- (612605)
  -OEChem-10102316223D

 38 39  0     1  0  0  0  0  0999 V2000
    4.2749   -0.5280   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.9805   -0.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2491   -1.7624    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    0.5026   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -0.0485    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6939   -1.5398    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.7380   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.1685    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    1.5056   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.5944   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    1.2721    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588   -0.1799    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    0.1734   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.9772   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    0.8110    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -0.1779   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -1.4670    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -2.8373    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3151    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462   -1.9825   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -2.0819    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.7929   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.4712   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -2.1848    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.0024    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -2.6533   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -1.5347   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -1.0826   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.8201   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.6272    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.4465    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    3.1915   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    3.4766   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.1913    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.7990    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    0.9418    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -0.0104   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.6393   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
612605

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
12
8
16
7
4
15
17
9
11
6
13
3
5
1
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
11 0.2
12 0.45
13 -0.28
14 0.14
15 0.14
16 -0.3
2 0.14
37 0.15
38 0.15
4 -0.28
5 0.14
7 0.14
8 0.06
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 2 4 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000958FD00000002

> <PUBCHEM_MMFF94_ENERGY>
33.6744

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131626799048694495
10219947 1 18341892982917144062
104564 63 18268431226679205744
10608611 8 18262514935019537169
10967382 1 18408039593780367186
10980938 120 18408598162777443216
11132069 177 18409438211352171986
11471102 20 18408598175699437308
11680986 33 18266457801060193568
12011746 2 18334855000418966566
12251169 10 18408888455569958553
124424 183 18113896061232309714
13134695 92 18335688421569182548
13140716 1 18263364857301976169
13221675 6 18335416876572593306
13380535 76 18411699915366086703
13581323 91 16950285117792089491
13897977 150 18336262469902634785
13922767 16 18335417959078438193
14251717 144 18411129251730172471
14648413 74 18118968233136444568
14911166 2 18408039611044742878
14993402 34 18342454854949974694
15219456 202 18262801903042927355
15375462 189 17967527939645443746
15536298 74 18342736368539179944
15775835 57 18113620079608545387
15848700 24 18341888576560351348
15848702 151 17845940615088213014
16945 1 18334285483407749938
18186145 218 18410008840854850445
18219364 16 18186522099072211137
18511873 20 18412826905983307792
200 152 18059563720564168725
20201158 50 18410011022366122331
20233049 118 18040432166231942140
20511035 2 18121224439559876820
20588541 1 18335141972959200942
20671657 1 18265619964256764565
21501502 16 18191871338504175423
21524375 3 18195241346175737485
21639500 275 18338502158024785005
22094290 62 18337388356761175192
22344851 262 17989202642317909943
22892500 29 18187629324049761901
23184049 59 18411136947995309016
2334 1 17903075869231460689
23402539 116 18270674277469994014
23402655 69 18341323410483030589
23419403 2 15754208984174952142
23493267 7 16298660603973908909
23559900 14 18266470974474366732
25 1 18333448725041928483
2748010 2 18118970440517188072
3060560 45 18131068221140015374
34934 24 18337383946462498712
474 4 18412265051774230137
5104073 3 18337390542793794403
53812653 166 18334013899614219042
5939293 188 18410855490346426992
69090 78 18411694418087522719
7364860 26 18268148841295989872
74978 22 18337392771860701547
7832392 63 18411979204072380154
9981440 41 17192047061257349929
9999458 23 17603868931176674340

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.58
2.19
1.02
3.4
1.02
0.19
0.65
-0.31
-1.04
0
0.5
-0.28
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.667

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
