ContaminantDB: Showing structure for CHEM010703: 1,3-Isobenzofurandione, 5,5'-oxybis-

74574
  -OEChem-10091910073D

29 32  0     0  0  0  0  0  0999 V2000
   -0.0006   -2.2770    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    1.6031   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.6040    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    1.9549   -2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.9557    2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463    0.7162    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.7169   -0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    0.1988   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.1992    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -0.1720    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -0.1716   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -1.5717    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -1.5604   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.4796   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.4793    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.2463    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.2460   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.9525    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -1.9523   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.3487   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    1.3493    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374    0.7306    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    0.7312   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.1754   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -0.1780    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -1.5373    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -1.5370   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -2.8043    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -2.8043   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74574

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.17
10 0.09
11 0.09
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.3
20 0.63
21 0.63
22 0.63
23 0.63
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.3
4 -0.57
5 -0.57
6 -0.57
7 -0.57
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 8 10 20 22 rings
5 3 9 11 21 23 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001234E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.7779

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.871

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18410584980267936806
10319926 262 18186513311564271514
10366900 7 18410003364681883753
10498660 4 18334289838520678861
11595378 159 16732697233874319405
12236239 1 15770060518579179590
12596602 18 15719396148058156233
12730499 353 18271535238172460699
12769317 202 18272649035072037642
13134695 92 17845652535063717638
13402501 40 18410575088958448961
13726171 33 17967538930673541572
13965767 371 16011269030265378805
14341114 328 16515686662676318400
14849402 71 15792872194797502092
18186145 218 17774440598458476754
19862831 5 15770055046801497934
20374829 77 10735876162558276243
20645477 56 18409172121017296579
20645477 70 17845942835976955094
21033648 29 18341610468648103544
22122407 14 17489046876686423289
221357 26 17917715656081074576
22289505 5 18060144206742608152
231179 274 18343302587289903986
23536364 44 17768548092533682310
23557571 272 18262809578461169931
23559900 14 17605565336206860575
238 59 17846200160125115510
25 1 18202283610972821014
3009799 131 17704076192825217268
341906 21 17458340810582312511
3524813 1 18410852161593531832
5104073 3 17751085709001383409
5252454 2 18410851066376864839
574716 61 16343693382847649881
6442390 28 18334862727123875203
7471813 234 15410622488859391226
7808743 9 18187369886745419148

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
11.02
2.22
1.52
0.03
0.25
0
-5.53
0
0
0
0
-0.6
2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.994

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010703: 1,3-Isobenzofurandione, 5,5'-oxybis-

Structure for CHEM010703: 1,3-Isobenzofurandione, 5,5'-oxybis-