T3DB: Showing structure for T3D0059: cis-Chlordane

12303021
  -OEChem-10201908133D

24 26  0     1  0  0  0  0  0999 V2000
   -0.5125   -2.7384   -0.9705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    2.6121   -0.4518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.1526   -2.8455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.5301   -0.9765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.9310    0.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    1.1856   -0.7883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -2.0802    2.2278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.2323    2.5516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -0.3823   -0.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5374    1.1373   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4683   -1.0910   -0.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9990    1.0892   -0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4409   -0.0937   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -0.6052    0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4847    1.7132    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    0.7708    0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9318   -0.8688    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.4278    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -0.5569   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.6406   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.8779    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    2.7550    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.6975    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.8518    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12303021

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00BBBAAD00000001

> <PUBCHEM_MMFF94_ENERGY>
81.9659

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.263

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18341323440347263461
10948715 1 18046062657819509813
11578080 2 12109202628279812855
12138202 97 17313932147227746134
12423570 1 14967857591189651599
12491281 212 17845663542389677112
12592029 89 17911517593382115205
13024252 1 15285625638298877597
13140716 1 17908972550323358216
14617773 55 17775559823453131416
14817 1 12841263156372904627
15852999 172 15937251076046989867
16945 1 18125410211380645996
18186145 218 17750495313505287989
21501502 16 18339358570045012212
21524375 3 18119519947218282997
22344851 262 17824249621409509983
2334 1 18341324505467569316
23419403 2 16452059273449309067
2748010 2 18339638924103797972
528886 8 18126541604851223751
598444 67 17899156935038884490
81228 2 17168438154390796979
9999458 23 17682127577485379173

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
4.23
2.59
2.22
3.58
0.54
-0.2
-0.63
0.45
-0.13
-0.21
-1.71
0.16
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.601

> <PUBCHEM_SHAPE_VOLUME>
225.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0059: cis-Chlordane

Structure for T3D0059: cis-Chlordane