NMPC 171-2,4a,5,8a-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (565569)
  -OEChem-10102317043D

 39 40  0     1  0  0  0  0  0999 V2000
    2.1965    0.4989    1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.8332    0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5987   -0.6207    0.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6361    0.7957    0.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0797   -1.5143   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.1460   -0.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4219    1.6190   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -1.5488   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.5561   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6447    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -1.3174    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    1.7687   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    0.5232   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -0.2181   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -1.7620    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.8059    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -1.1780   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.5477   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2563   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    1.1221   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    2.6199   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.0293    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -2.1765   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    1.2020    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.6672    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    1.7165    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -2.3753    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -1.2972    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.8491    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    2.0537   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    2.5853   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    0.5190   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.8170   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    0.7826   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -0.6744    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.6642   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -1.6518   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -1.9183    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.3094    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  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
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  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
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
565569

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 -0.29
15 0.14
3 0.14
32 0.15
39 0.4
4 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 6 8 rings
6 2 3 7 9 12 13 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>
0008A14100000003

> <PUBCHEM_MMFF94_ENERGY>
47.0446

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.344

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18041272287799970311
10863032 1 18040992895608130606
11315181 36 18269845225441384454
11578080 2 14834687212292029555
12138202 97 18188484666760425543
12423570 1 11702256061499274728
12491281 212 17701831977080109001
12524768 44 17976254965282668437
12716758 59 18263358097218676159
13024252 1 15792030990005949516
13299463 15 18340212894769097724
141345 1 13752755512644569859
144361 1 18336273353128112844
14761567 1 18127127463912268894
14817 1 11639197085514011425
15219456 202 18272926163446899144
15775835 57 17968942959391461412
15881359 60 18127952303781033550
16945 1 18335975411373415965
17844478 74 18410019870225456079
18534176 82 17823154430772177350
20201158 50 18342458110303057102
20645476 183 16950281814756575367
21061003 4 17846221093621714409
21501502 16 18264769857037063446
22344851 341 18190451667329785531
22802520 49 18409728426550432775
23402539 116 17967531293861985862
23419403 2 17987785427569310129
23493267 7 18113902636927395178
23559900 14 18266734693934540118
2748010 2 18272359910399733804
3286 77 17774728678688680579
353137 74 18191588536514601645
5084963 1 18335989679223046780
528886 8 18060138687340361195
77492 1 16370996399864583432

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.18
2.01
1.42
1.64
0.02
0.55
-0.73
-1.09
-0.96
-0.05
0.17
0.21
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.064

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
