ContaminantDB: Showing structure for CHEM017445: Dichlorprop-P

119435
  -OEChem-10091912343D

22 22  0     1  0  0  0  0  0999 V2000
    1.0130   -2.8316   -0.3831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.1397    0.4335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.5814   -0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    1.0779    0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.0038   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -0.2330    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3144   -0.2045   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -1.5156    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.1465   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    1.1529   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.6748   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -0.7311    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.5683    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    0.6263    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.3071    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -2.0627    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -1.3177    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -2.1813    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.9014   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -1.4649    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    2.6295    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    1.6577    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 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
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119435

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.5
3 -0.36
4 -0.65
5 -0.57
6 0.34
7 0.08
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001D28B00000002

> <PUBCHEM_MMFF94_ENERGY>
34.1323

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.437

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335419049936983789
10980938 120 18411697651870563206
11132069 177 18260265261219912204
11471102 20 18340201903852964996
11543360 7 14764343898979935528
12251169 10 17967814980762619385
12382932 28 18335421257307327666
124424 183 18040705965986050160
12932764 1 17821449032423936547
13214271 11 18335415815858011612
13380535 76 18408038524476214523
14325111 11 18411138082109112304
15219456 202 18335141972785043175
15309172 13 18412261778792664618
15442244 35 17838623253536064337
15502708 68 18411415090473056274
15775835 57 17846778515999873673
16945 1 18338801100237531062
18186145 218 17917723447647264288
19026448 5 14979966873824405364
19049666 15 17971756567018838559
193761 8 17836084468867019452
200 152 18129935789067833207
20201158 50 18336827494161716763
20279233 1 18186801370324497421
20645464 45 18040434382651195145
20645477 70 18059011679163359614
21524375 3 18339076115768343702
23402539 116 18115581707711985779
23402655 69 18271231739025228965
23419403 2 16974721548934136442
25 1 18411699863667859830
2748010 2 18410582803025570478
305870 269 18411697699268444074
53812653 166 18411981373268137528
633830 44 18060429014434865556
69090 78 18335419067612666683
7364860 26 18199470965607853294
8809292 202 18187373094674837938

> <PUBCHEM_SHAPE_MULTIPOLES>
274.25
6.76
2.16
0.88
0.16
1.49
0.02
-3.24
-1.22
0.41
0.13
-0.54
0
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.386

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017445: Dichlorprop-P

Structure for CHEM017445: Dichlorprop-P