ContaminantDB: Showing structure for CHEM008025: Picloram methyl ester

84224
  -OEChem-10091916373D

19 19  0     0  0  0  0  0  0999 V2000
   -0.6991   -2.6822   -0.0643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    0.3467   -0.1794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    2.9187    0.1934 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575    0.7547   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.5539    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668    1.2522    0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.2211   -0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.0524   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    0.0216    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.1500   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.1961   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    1.3075    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    0.0263    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    0.8359   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -2.1469   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -3.1266   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -0.1629   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.4444   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    1.3160    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84224

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 0.18
12 0.49
13 0.63
14 0.28
15 0.4
16 0.4
2 -0.18
3 -0.18
4 -0.43
5 -0.57
6 -0.62
7 -0.9
8 0.1
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001490000000001

> <PUBCHEM_MMFF94_ENERGY>
49.1684

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334292089368514773
10967382 1 18411419475497249102
11471102 20 18338511929122726133
12423570 1 8476887595495122002
12654215 9 18262514784542564756
13140716 1 18196656417798869720
13380535 21 17979368769417552368
13380535 76 18412259553989439134
14251717 144 18340197488900839391
14614273 12 17906166605175774791
14648413 74 18335983180895602840
14911166 2 18412830187770994684
14993402 34 18343302548318433974
15219456 202 18260835869316157299
15279308 100 18337110180451353204
15490181 7 18264770041715388850
15775835 57 18411416207058857215
16945 1 18413113874502777784
18186145 218 18272658964804336833
193761 8 18051694644334660714
20201158 50 18408603630297243249
20588541 1 18409732859194013510
20606313 2 18338792312734521517
20645477 70 18268987592779903119
21501502 16 17980204402580940106
21639500 275 18340474625971280021
2334 1 17836367416774887040
23402539 116 18200866293339886286
23402655 69 18267854013703708877
23419403 2 15303188180774318334
23559900 14 18200326528316644524
25 1 18263076626769009029
2748010 2 18195530285932040268
3060560 45 18340759356411713183
3071541 158 18334299773017554284
528886 8 18411694378910252922
53812653 166 18411979178545163024
63268167 104 18342177739111790395
81228 2 16827280849216742376

> <PUBCHEM_SHAPE_MULTIPOLES>
272.02
5.44
2.69
0.76
2.27
0.34
0.04
-1.88
-0.79
-1.14
-0.05
0.39
-0.04
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.357

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008025: Picloram methyl ester

Structure for CHEM008025: Picloram methyl ester