ContaminantDB: Showing structure for CHEM015621: Allyl methacrylate

7274
  -OEChem-10091910563D

19 18  0     0  0  0  0  0  0999 V2000
    0.3766   -0.1589    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    1.7730   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -0.3766   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    0.6122    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    0.5548    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -1.8566    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.3183    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    0.1667   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.3963   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.2232   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    1.2728    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -2.2057   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.1185    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -2.4096   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -0.9643    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -0.4592   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.2376   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.0932   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    0.2271   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7274

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 -0.12
4 0.42
5 0.71
6 0.14
7 -0.29
8 -0.3
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001C6A00000001

> <PUBCHEM_MMFF94_ENERGY>
11.1678

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408321094732642314
12932764 1 17531515555578577856
14128692 85 18189057662499959548
14325111 11 18411698807311626856
15310529 11 16153695497361598355
18342897 69 18409724045831574906
20201158 50 18202567259002523590
20281407 28 18272091612672889514
20871998 184 18201159952796333607
23402539 116 15339116811215092033
23552423 10 18115304625821628416

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.57
1.4
0.65
3.6
0.15
0.01
1.06
0.66
-0.81
-0.01
0.16
0.03
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.847

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015621: Allyl methacrylate

Structure for CHEM015621: Allyl methacrylate