Cannabis Compound Database: Showing structure for CDB000543 (5-Methylindane)

13402
  -OEChem-10051923193D

22 23  0     0  0  0  0  0  0999 V2000
   -2.7693   -0.3901   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -1.4427    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    0.9782    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -0.6559    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    0.7186    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -1.1328    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    1.6444    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.2063   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.1723   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -0.6857   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -0.5774    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.4209   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.3057   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -1.7668    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.2327    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    1.7654   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -2.2002    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    2.7099    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    1.8883   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -1.6691   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -0.0028   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.7593    0.9661 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13402

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
17 0.15
18 0.15
19 0.15
2 0.14
3 0.14
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000345A00000001

> <PUBCHEM_MMFF94_ENERGY>
24.7608

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.232

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340757204627718906
11206711 2 18335699408079643197
12032990 46 18410863156741581522
12423570 1 17970923154147847004
12897270 3 18409728473626339375
14128692 85 18340770432958172332
14325111 11 18410855477403190884
16945 1 18409730629684019641
18185500 45 18409729530177679643
193761 8 17762056940427926442
19973954 147 18337674242669168849
20201158 50 18411698768367115247
21040471 1 18194401323354864845
23402655 69 18123169227223586069
23552423 10 18188772880345618366
23559900 14 18341614755874914038
241688 4 18408321098732451121
2748010 2 18265895933037376708
29004967 10 18412547630029839674
369184 2 18411980269150273563
5084963 1 18343864441519963899
528886 8 18411132498472247123

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.02
1.62
0.63
0.93
0.22
0
-0.81
-0.18
-0.1
0.04
-0.03
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.726

> <PUBCHEM_SHAPE_VOLUME>
109.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000543 (5-Methylindane)

Structure for CDB000543 (5-Methylindane)