NMPC 1551-Trans-Decalin-2-methyl (94249)
  -OEChem-12162311343D

 31 32  0     1  0  0  0  0  0999 V2000
    0.2543    0.6327   -0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4685   -0.7892    0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1191    1.1778    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -1.7243   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.2426   -0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3811    1.5688    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.3330   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.1821    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    1.0241   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668   -0.3968    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    0.7794    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.5873   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -0.7435    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    1.3080    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    2.1711   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -2.7186    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -1.8520   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    0.2093   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.6984    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    2.5623   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.4624   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -2.3226    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -1.8494   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.1962    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.6803    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    1.0347   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.7794   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.3834    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    0.1320   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.8372    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.7828   -0.2590 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  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
94249

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 8 rings
6 1 2 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001702900000005

> <PUBCHEM_MMFF94_ENERGY>
10.4929

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.165

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335696105407917986
10219947 1 18336829697606540141
11132069 177 18411974767582017064
11471102 20 18338230475510023709
12491281 212 18340781389435718361
12524768 44 18410576158420935222
12897270 3 18411138064813237628
12932764 1 17702386336808592714
13380535 21 18336840774084551455
13380535 76 18411134740519372815
13897977 150 18410852204706722157
14325111 11 18410292536066084445
15775835 57 18335708259970342524
16945 1 18410291384940801214
17844478 74 17894919511973146213
193761 8 17906452486773145781
19973954 147 18337955700365673098
20201158 50 18411980234848726310
20645476 183 17823435931503004326
20871998 184 18128261283992506815
21040471 1 18338234976334971972
21501502 16 18337388360961092998
23235685 24 18411694374836935497
23402655 69 18341601587167600677
23463225 33 18335136471211420954
23552423 10 18188771789592730270
23559900 14 18271533095985950716
241688 4 17259910615445919066
2748010 2 18338517576535098495
5084963 1 18130220450187408947
528886 8 18411414012040366418
53812653 166 18342172297572992192
63268167 104 18411140220760213344
6333449 129 18340201994068286143

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.78
1.79
0.67
1.13
0.22
0
-0.89
0.16
-0.16
-0.01
-0.01
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.59

> <PUBCHEM_SHAPE_VOLUME>
131.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
