T3DB: Showing structure for T3D0502: 2,3,3',5',6-Pentachlorobiphenyl

63087
  -OEChem-10171906503D

22 23  0     0  0  0  0  0  0999 V2000
   -1.0298    2.4588   -0.0022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -2.9618    0.0024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    1.9905   -0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    0.2837   -2.6987 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.2901    2.6983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.2562    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.0770    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.8496   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -1.5459    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    0.0101    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    0.0080   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    0.6678   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.7276    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.1804   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.1825    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.6208    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    0.2677   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -0.0560    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -0.0601   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -2.7246    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.7816    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.4019   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  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
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63087

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
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 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 8 9 12 13 16 rings
6 7 10 11 14 15 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>
0000F66F00000001

> <PUBCHEM_MMFF94_ENERGY>
47.0147

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410300181287537997
11132069 177 18341324531364097169
11582403 64 16695490812710186368
11640471 11 17458921434373688276
11725454 13 17200756035257201960
12236239 1 17676204688597421802
12553582 1 18048042062507927283
12788726 201 17607256638240431835
13083527 12 17048206759778345151
13140716 1 18410574033135161249
13538477 17 18113616811037907384
15219456 202 17417808473933638128
15342168 16 15214453185670965646
15375358 24 17846766421313965697
15375462 175 18410582789892670610
15669948 3 18261396714340224591
15775835 57 17603598434020516509
15842332 3 17531525485490426690
16752209 62 18408604798871557535
16945 1 18338517551203384835
17357990 137 17895198779099095174
18186145 218 17846226535498252603
18915476 22 16559030510807960308
19049666 15 17703236113452630914
19422 9 17530963613568489579
19765921 60 17026580367082627852
20510252 161 18343305898572377065
20600515 1 18341039787558967912
20645476 183 17749963265968557871
20645477 70 16200152071285384580
20871999 31 18267320866016274895
21486144 27 16988843925178313106
21756936 100 17024904621357403844
22112679 90 17968088750631272188
2255824 54 16443343178904623002
22943178 12 17561085842697086135
23175994 123 16557932038535812084
23366157 5 17825673248982814555
23402539 116 18342448240447105420
23493267 7 17968680274928423155
23526113 38 17273988943217561038
23557571 272 18202004386252894976
23559900 14 18272655615257081102
23598291 2 17530966895034156638
23598294 1 18261685864444390763
2748010 2 18059579134653382135
350125 39 17690287006389043529
45790113 50 15792013320600151661
474 4 16517106218350998004
495365 180 17345743097378189359
6049 1 17632027423826926096
633830 44 17775283820708289825
7364860 26 17911233923630098239
7615 1 17676477393250940172
77492 1 17676203597675761091
81228 2 18342748428838982809
88987 49 18411134783579607742
90316 7 18115570587456262953

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
7.08
2.22
1.87
0.76
0.77
0
-2.17
0
2.44
0
-3.87
-0.32
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.08

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0502: 2,3,3',5',6-Pentachlorobiphenyl

Structure for T3D0502: 2,3,3',5',6-Pentachlorobiphenyl