ContaminantDB: Showing structure for CHEM008078: Bromophos-ethyl

20965
  -OEChem-10091909223D

30 30  0     0  0  0  0  0  0999 V2000
   -5.3564    0.0001   -0.0783 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -3.2503    0.5489 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    2.5237   -0.3314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.4143   -2.3961 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    0.1840   -0.4674 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.7254    0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -0.5368    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    1.5293    0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.5652    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -1.9024   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    2.6001    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -1.6545    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.7157   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -2.3165    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.7171    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    0.9086   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -1.4616    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.1800    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -2.5125    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.0425   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    2.2453    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    2.9692   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.5792   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -3.3679    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -1.7027   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063   -2.1683    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    4.5623    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    4.0645    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    3.3644    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -2.3140    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20965

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
9
11
19
12
8
10
5
23
6
16
22
4
20
17
13
7
15
3
21
14
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.28
11 0.28
12 0.18
13 -0.15
16 0.18
17 -0.15
18 0.11
2 -0.18
23 0.15
3 -0.18
30 0.15
4 -0.68
5 1.49
6 -0.35
7 -0.55
8 -0.55
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000051E500000001

> <PUBCHEM_MMFF94_ENERGY>
27.0081

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339359772467205889
12403259 226 18336824204375238085
12403260 363 18341608192526367733
12507560 14 18271805679477979614
12930653 34 17906730654804412730
13140716 1 18409739482313503419
13533116 47 18409448111431345231
14178342 30 17828201326477199074
14223421 5 18194120948069091168
14466204 15 18193552259844274824
14866123 147 16828126859080107394
15295992 7 18337123310340048073
16945 1 17973738153344576295
17802600 8 18336546032312488221
17804303 29 18335143042326949518
18186145 218 18272381866652469401
20369508 70 18412829079490090630
20600515 1 17985555455359860096
20645477 56 18262235642097092529
21524375 3 18260834739903548499
23366157 5 18114741650742144040
23402539 116 18128245684375427310
23419403 2 16315519759248894621
23559900 14 18341608248202895098
2748010 2 18051147074748927151
3004659 81 17970354724650203478
3084891 72 18051129186072917810
3286 77 18409449159129078645
350125 39 18334862675789398269
5104073 3 18338241561189906555
59755656 215 18338799030623048268
633830 44 18201725050908369693
7364860 26 18340206383994257168
81228 2 17898577728924339515
9709674 26 18338797934910515634
9981440 41 17833825350197181416

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
8.57
3.8
1.14
2.64
1.41
0.77
-1.1
-0.28
-2.97
-1.43
-0.84
0.42
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.273

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008078: Bromophos-ethyl

Structure for CHEM008078: Bromophos-ethyl