ContaminantDB: Showing structure for CHEM028518: Valtrate

131751569
  -OEChem-09042106143D

27 29  0     1  0  0  0  0  0999 V2000
   -2.6079   -0.1513    1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.7020   -1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    2.3182    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.8160   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.8791    0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -0.1538    0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4097    0.5164    0.6121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0786    0.5439    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -1.5401   -0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5958   -0.4541    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    1.8726   -0.0520 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0233   -1.5984   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.0211   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    1.3479    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.9575   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    0.5996    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.6245    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897    0.0959   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -2.3261    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    2.6191    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.4259   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -2.6002   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.8097    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -0.4543   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.5086   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    2.7123   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -2.5016    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
8
7
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.3
10 -0.14
11 0.56
12 -0.29
13 -0.14
14 -0.07
15 0.42
17 0.1
18 0.1
2 -0.68
21 0.15
22 0.4
23 0.15
26 0.4
27 0.4
3 -0.36
4 -0.68
5 -0.68
6 -0.04
7 0.23
8 -0.05
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
07DA5E9100000001

> <PUBCHEM_MMFF94_ENERGY>
32.0616

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.877

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18336561412474415448
11132069 177 18272086080934405818
12423570 1 18270965626529168906
12524768 44 18342470239327689030
13024252 1 16443639977617724698
13172582 1 18342746182296806219
14617773 55 17845648295540547719
14993402 34 18342745095896790711
15775835 57 18127145275400407073
16945 1 18129676209201297067
20511035 2 18266199381393834369
207724 885 18409735079423249195
20871998 184 18052535474503785974
21501502 16 18271804695661209532
2334 1 18269274740949365006
23419403 2 12921731336043920148
23463225 33 18410862040181784554
23552423 10 18123471836810563438
23559900 14 17911544265974036812
2748010 2 18339081600246135558
528886 8 18411983597713011320
53812654 25 18273213075604169810
63268167 104 18339079401302131225
6992083 37 18272658930455115579
7364860 26 18058171798793845080

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.19
2.26
1.02
0.64
0.41
-0.12
-1.23
0.74
0.59
-0.4
-0.49
-0.08
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.468

> <PUBCHEM_SHAPE_VOLUME>
154.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM028518: Valtrate

Structure for CHEM028518: Valtrate