ContaminantDB: Showing structure for CHEM008053: Bromophos

16422
  -OEChem-10091909213D

24 24  0     0  0  0  0  0  0999 V2000
   -4.9025    0.2109   -0.2111 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -3.1997    0.2542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    2.6909   -0.0761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    0.7032   -2.1347 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.2552   -0.2380 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.7017    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.5525    0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    1.4897    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -0.4991    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -1.5719    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    0.8083    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.0445    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -1.3358    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.0274   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -1.8816   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.5672    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    1.6587    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -2.1754   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -2.2506    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.9067   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -2.5253    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    3.1306    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    3.2292   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    2.1942    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  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 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
4
23
29
28
17
10
16
9
27
19
20
13
21
14
15
24
3
18
26
8
25
2
11
6
12
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.11
15 0.28
16 0.28
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.68
5 1.49
6 -0.35
7 -0.55
8 -0.55
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000402600000001

> <PUBCHEM_MMFF94_ENERGY>
31.8838

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412541041724366792
12173636 292 18409164433189055581
12403259 226 18338793416662728053
12403260 363 18341040835672802113
12500047 106 18337109076744751022
12932764 1 18269292311813482294
13140716 1 18410300233106564627
14115302 16 18334584546402313830
14178342 30 17973436891411484434
16945 1 18119819250756674351
17802600 8 18410289177417496201
17804303 29 18337394833793273766
18186145 218 18202009810801819201
193761 8 17400922394083414531
20510252 161 18341612659313701865
20645476 183 17969237791874997759
20645477 56 18335980968918802065
20645477 70 17917434249934279454
21501502 16 18271521021819602866
21524375 3 18262802861227056475
23402539 116 18341885286668221783
23419403 2 16460755323629389285
23557571 272 17982180211843335940
23559900 14 18342172306463412096
2748010 2 18123187068263882315
3286 77 18411416176820181676
350125 39 18336551516785524877
5104073 3 18410293653021345971
58051976 100 18342176682518628982
633830 44 18131074818679241005
69090 78 18342451560694331687
7364860 26 18341894117252675458
74978 22 18412267246359950538
81228 2 18046911751542538643
9709674 26 18341613767315381358
9981440 41 17538294221401412256

> <PUBCHEM_SHAPE_MULTIPOLES>
329.05
7.48
3.02
1.04
1.45
0.47
-0.61
-1.37
-0.38
-0.46
0.52
-0.9
-0.38
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.683

> <PUBCHEM_SHAPE_VOLUME>
213.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008053: Bromophos

Structure for CHEM008053: Bromophos