ContaminantDB: Showing structure for CHEM043778: propachlor-OXA

155385
  -OEChem-10101915173D

28 28  0     0  0  0  0  0  0999 V2000
   -2.6712   -0.4159    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -2.6599   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -2.0049   -0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    0.5817   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    1.9512   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.2805    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    2.7578    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    2.0153   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.4499    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.7197    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    1.0202   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.0077    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    0.7323   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -0.2816    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -1.7994   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    2.4261   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    3.7938    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.3333    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    2.7794    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.3442   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    3.0320   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    1.7882   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -1.2568    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    1.7824   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -1.7870    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.2899   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -0.5051    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -3.5600   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155385

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
6
10
3
7
9
5
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.72
2 -0.65
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 -0.48
5 0.3
6 0.12
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
3 5 7 8 hydrophobe
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00025EF900000001

> <PUBCHEM_MMFF94_ENERGY>
68.774

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 17189821147364706697
11321824 6 18341034277147172910
11680986 33 17905892474651532819
12202030 40 16988018166408230182
13380535 76 18121213178155795541
13538477 17 18334287656808901162
14251711 518 18335699498379347026
15076042 46 18339079285385344072
15279307 12 18188774920856056250
15375462 189 18190470543494702259
15490181 8 17907300948883131593
15852999 172 18055903304020150854
161256 15 17979630470190732869
16752209 62 18337100186014612343
16945 1 18334008427947112006
19868273 325 18268149940464394927
20510252 161 18271808982070583560
20871998 184 18411704261809329511
21524375 3 18045496409299582541
22112679 90 18125735714156830503
228727 97 18044673111640348180
2334 1 17979074108590283234
23402539 116 18200015249401297893
23419403 2 15597695625748553986
23557571 272 18272931665590123256
23559900 14 18272367517942024518
241688 4 15816499122459824617
2748010 2 17978520732235165343
305870 269 17476923454640203920
353137 74 18188211025957121116
427121 178 16337567862320329481
6992083 37 18044377124021976012
81228 2 18412539933517056113
90525 40 18337392630353796614

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
4.4
2.76
0.99
2.39
0.34
-0.07
-0.35
0.03
-2.3
0.05
0.09
-0.19
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.867

> <PUBCHEM_SHAPE_VOLUME>
160.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043778: propachlor-OXA

Structure for CHEM043778: propachlor-OXA