Showing structure for FDB016836 (p-Tolyl isobutyrate)

7685
  -OEChem-09042108373D

27 27  0     0  0  0  0  0  0999 V2000
    0.9134   -0.1637   -0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.4490    1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.0579   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -1.3620   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    1.0681    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    0.1523    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.1046   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    0.0129    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.0877   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.2404   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    1.1471   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -1.1809    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    0.0765    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.3103   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -1.4597   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -2.0824   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.6461    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    1.0461    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    2.0843    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.8611    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    1.9702   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -2.1693    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    2.0835   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -2.0709    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497    0.3651    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.8040   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -0.8921    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7685

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
16
5
12
6
7
10
8
4
17
9
2
15
3
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.14
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
3 0.06
6 0.66
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001E0500000001

> <PUBCHEM_MMFF94_ENERGY>
32.255

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17846494799477366242
10608611 8 18411413990866535060
11031198 65 17275390897535888684
11062470 55 9439399125140711751
11132069 177 18187362151192872709
12119455 92 17704069560762742277
12186901 62 17822856364173161975
12251169 10 18335703874777078381
124424 183 18060417988995048270
12932764 1 17774712147628388886
13024252 1 13984659244388739725
13581323 91 18259705596700019263
13675066 3 18040721372281550259
14144814 61 18186798054514760352
14325111 11 18409446968816868796
14911166 2 10447926136418328865
15219456 202 18341613681178171566
15653759 3 18411980269229446880
15775835 57 18272370888325820079
16945 1 18260257560617642783
18186145 218 18272374152970112772
190213 19 17458345238540639542
19422 9 17385726846544183302
20510252 161 18410292467600114233
20528008 55 18412260653389868405
20645464 45 18202006521120491239
20645477 56 18409162233918068188
20645477 70 17917434190211276646
22485316 2 18412261757059534198
23402539 116 18343295964697941885
23559900 14 18409728452758079830
265663 24 17203324503442300047
42 15 18334016068625567706
43471831 8 17749384811288849395
449060 50 18409165549896564908
69090 78 18272366482032337519
74978 22 15697424654819144244

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.88
1.3
0.87
1.52
0.15
-0.08
-0.19
-1.32
0.17
0.04
0.11
-0.09
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.739

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI