T3DB: Showing structure for T3D0495: 2,3,3',4,5-Pentachlorobiphenyl

51075
  -OEChem-10171906503D

22 23  0     0  0  0  0  0  0999 V2000
   -0.0659    2.6011   -0.0833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    2.5180    0.2216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -2.9396    0.0528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -0.2615    0.2922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -0.2186    2.1094 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.1074   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -0.1205   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.0784   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -1.3356   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.1586    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -0.0952   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    1.0358    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -1.3781    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.1925    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -0.1716    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -0.1079   -1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.1461   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -2.2629   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.1781    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -0.0651   -2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.0880   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -0.1555   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 8 9 12 13 14 rings
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000C78300000001

> <PUBCHEM_MMFF94_ENERGY>
49.782

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17894908516471707859
10319926 262 18270662192307788650
11132069 177 18342739602575655201
12173636 292 18195246607727252037
12236239 1 17748830713341613214
12500047 106 18340770329863159070
12553582 1 18337117881475583243
13083527 12 17553743445822936383
13140716 1 18267308823408083043
13538477 17 18186805802509356766
13581323 91 18335137570659758158
13583140 156 18055039170186548858
13862211 1 18410291445930660627
14178342 30 18409725145190559594
14420673 8 17688016519394791418
15219456 202 17489585641262313572
15342168 16 16055739014717195816
15375358 24 17917422103740535112
15375462 189 17967533501438103258
15669948 3 18334583446658538423
16752209 62 18408323263891521879
16945 1 18411144640893425503
17804303 29 18341337777159022649
18175812 5 17632580465496420126
18186145 218 12396288253796733294
19049666 15 17630618825125626302
19422 9 17676211255713258842
200 152 16588018013565926962
20279233 1 17775289360941658782
20510252 161 18200880569690125321
20600515 1 18412538812488932937
20715346 28 17632298986282855262
21065201 7 18342181046595603246
21452121 199 17907292500924917063
21501502 16 18123193660869935085
21650355 55 18337658789260761097
22112679 90 17967814929460447308
22854114 59 16917065581392673250
22943178 12 17846786191354377726
23175994 123 13984662516895577486
23184049 29 18266459995740839957
232386 152 18334010631228548046
2334 1 17907020930501448111
23366157 5 17754175602425881365
23402539 116 18342164567101111063
23419403 2 17830978641193498188
23557571 272 18201727227892409740
23559900 14 18199757955770679526
23598291 2 17386294164358155532
2748010 2 18051976111116958839
2838139 119 14978572585943639611
350125 39 17617670851421624237
474 4 16952839390862667460
495365 180 17202190807848035686
5104073 3 18266745864764383987
573450 72 18260260841603554330
5902787 121 18265334082600929331
6049 1 17703804625552139790
633830 44 13901636298185870088
7097593 13 17970895666758040802
7364860 26 17911809281538276877
7615 1 17822291314223325900
77492 1 17748831817111285062
81228 2 18198923447255577329
90316 7 18187639150967258860

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
8.37
2.34
1.31
2.33
0.33
0.09
-1.29
2.04
-3.39
0.08
2.23
-0.1
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.781

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0495: 2,3,3',4,5-Pentachlorobiphenyl

Structure for T3D0495: 2,3,3',4,5-Pentachlorobiphenyl