ContaminantDB: Showing structure for CHEM015403: Benzenemethanol, .alpha.-(trichloromethyl)-, acetate

7007
  -OEChem-10201915403D

24 24  0     1  0  0  0  0  0999 V2000
    3.3991    1.1477    0.3196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.8810    0.7919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.6829   -1.8224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -1.0287   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -2.3237    1.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    0.1633    0.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6574    0.2192    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.3848   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    0.7749    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.2837   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    0.8275    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.2309   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.3247   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -2.1961    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -3.3429   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    0.0618    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.1624    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -0.7113   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    1.2583    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -0.6199   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.3658   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -3.3304   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -3.2812   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -4.2839   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.06
17 0.15
18 0.15
19 0.15
2 -0.29
20 0.15
21 0.15
3 -0.29
4 -0.43
5 -0.57
6 0.42
7 -0.14
8 0.87
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001B5F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.6121

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18336258024447829830
12326174 3 18041829619556341082
13898156 1 17703219625204991831
14817 1 14872215493941850273
15490181 8 18263935482398858786
15775835 57 18343867735929211037
15852999 172 18114730655193284731
16945 1 18342162367534601165
20361792 2 17906164058297630775
20511035 2 17897726698234272936
20559304 39 18272649000717522129
20645476 183 17972607855222723164
20645477 70 18338223870367469239
21041028 32 18051986813437112344
21061003 4 17900260805863481738
21524375 3 18190734417753403794
22112679 90 17773316729670088985
23419403 2 16597098845940581002
23552423 10 18272079488117220063
23557571 272 16971400422581165268
23598291 2 17986674766691606569
25 1 18409730668365293940
2748010 2 18120664783740843992
305870 269 18411698776972880496
3060560 45 18265034976815189012
528862 383 18337668624915301291
5845 1 17763153887828286618
6992083 37 17482839956968781435
7364860 26 18341610361110442263
81228 2 17181371928690526458
9981440 41 16623181722852604648

> <PUBCHEM_SHAPE_MULTIPOLES>
302.56
4.34
3.16
1.33
1.52
2.62
-0.41
-1.96
-0.25
-2.34
0.42
0.15
-0.37
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.313

> <PUBCHEM_SHAPE_VOLUME>
178.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015403: Benzenemethanol, .alpha.-(trichloromethyl)-, acetate

Structure for CHEM015403: Benzenemethanol, .alpha.-(trichloromethyl)-, acetate