Showing structure for FDB013777 (1-Isopropyl-2,3-dimethylcyclopentane)

544190
  -OEChem-09042106423D

30 30  0     1  0  0  0  0  0999 V2000
   -0.5471   -0.2755    0.3562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5804    0.7702    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8133   -0.1039    0.5545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0255   -1.5228   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.4134   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.1375   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.4931   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    0.5053    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.9944   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    1.4039    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.5158    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.5274    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.3270    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -1.5657   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -2.4408    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -2.2692    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.4058   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    0.3495   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    2.1960   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.7945   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    2.0837   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    0.6656   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931    1.4665    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -0.1585    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -1.2998    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037   -0.6760   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -1.8743   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    1.2448    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    1.6882    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    2.2603    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
544190

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
15
25
3
26
19
24
14
21
17
12
2
18
13
4
7
5
9
10
16
6
20
23
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00084DBE00000001

> <PUBCHEM_MMFF94_ENERGY>
22.885

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333447659863431346
12423570 1 9885933878403509142
12932764 1 17750235802959829547
14325111 11 18342174462209895136
14993402 34 18261673774348738596
15775835 57 18060143132773898625
161256 15 18048882883716988822
16945 1 18200863084514136154
20653091 64 17967820495453109361
21040471 1 18341894116820288634
23235685 24 18411412938293248067
23402655 69 18199170808061521101
23552423 10 18336551512427260563
2748010 2 18339362946432109551
29004967 10 17967536739922526608
5084963 1 18114174293687955873
528886 8 18411132502703930368

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.08
1.66
0.83
0.4
0.07
-0.1
-0.23
0.5
0.2
-0.24
-0.09
-0.19
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.716

> <PUBCHEM_SHAPE_VOLUME>
125.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI