ContaminantDB: Showing structure for CHEM044309: 1,1,2,3,3-pentamethylindan

14549
  -OEChem-10101915403D

34 35  0     0  0  0  0  0  0999 V2000
    1.6429    0.0001   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.2677   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.2678   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -0.7012   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    0.7012   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.0000   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -2.3811   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.8338    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.3814   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    1.8335    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -1.4078    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    1.4079    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.6999    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    0.6997    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    0.0001   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8828   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -0.0001    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -0.8828   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -3.2663   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -2.0508   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -2.6974   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.0880    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -2.6630    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -2.2240    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    2.6977   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    2.0512   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    3.2665   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    2.2236    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    2.6626    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.0873    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -2.4928    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    2.4929    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -1.2385    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    1.2382    0.0548 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 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14549

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 0.14
3 0.14
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.14
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000038D500000001

> <PUBCHEM_MMFF94_ENERGY>
54.7385

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.374

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18343021141818652439
10967382 1 18410858801712983919
11132069 177 18340196398100426546
12382932 28 18268143154405362168
12423570 1 12111395041306058112
12524768 44 18196092140489634959
12696612 119 18334860515167432853
13140716 1 18266744769183745617
14817 1 15262857801866834208
15001771 113 17766853723044206766
15775835 57 18127699437671301729
16945 1 18338533987668381621
17990270 104 18340491067063916951
20511035 2 18122345941441359206
20588541 1 18340208475142183406
20645476 183 17100309265770305604
20645477 70 18338797927117036327
21040471 1 17907860960946897709
21501502 16 18337667512697918203
22344851 341 18191028897970396714
22802520 49 17258532322128909580
2334 1 17978513366508482493
23419403 2 17110381552600851088
23463225 33 18334573508494494954
23552423 10 18262237828187895493
23559900 14 18271815627497878764
241688 4 17905338324816685984
2748010 2 18122909999469910775
5084963 1 18266181806129280673
5255222 1 18337664239711636885
528886 8 18410854364937881618
53812653 166 18413103952827793241
63268167 104 18339646620637583249
7364860 26 18272933808298658487
81228 2 17403179196848230035

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
3.7
2.56
1.06
1.74
0
-0.16
0
-0.05
-0.79
0.24
-0.49
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.319

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044309: 1,1,2,3,3-pentamethylindan

Structure for CHEM044309: 1,1,2,3,3-pentamethylindan