ECMDB: Showing structure for #

3037582
  -OEChem-09232115593D

24 23  0     1  0  0  0  0  0999 V2000
    0.9039    0.1209    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -0.2432   -1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.7453   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    1.7773    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    1.4855   -0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -1.4497    0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779   -0.4577    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.4742   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.2706    0.1732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7000   -0.3069   -0.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8855   -0.3512   -0.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8949    0.3917    0.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2323    0.1905   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.1567    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.3462   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.3676    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -0.2483   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.2989    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.7401    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    0.6951   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -2.1672   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.2123    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    1.8223   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.8124    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037582

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
22
42
40
44
16
17
33
31
45
12
36
28
9
8
46
30
3
23
39
38
25
32
13
19
27
18
26
29
14
11
6
10
43
7
24
34
35
37
15
21
4
41
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.28
11 0.34
12 0.34
13 0.66
14 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
24 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 7 13 anion
3 6 8 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
002E598E00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2561

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.201

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17095522898607700549
12162725 195 18335708221584798568
12500047 106 18408878530254153615
12932764 1 17346870139677611494
14325111 11 18411985736617228551
14993402 34 16415479354732356885
15309172 13 16343708729076872647
15310529 11 18272089361777554583
15375462 6 18340772558919667141
15775835 57 17560799922582107575
17844478 74 18060143145526983673
18186145 218 18270131114605004646
190213 19 18131072631986771886
200 152 18410848871964931999
20279233 1 18409453570308482495
20281407 28 17989488532663295531
20645477 56 17968096366167671805
20645477 70 18199749154908371535
21293036 1 16487254369971180684
22485316 2 18113614590555860531
23402539 116 18186512224567929086
23557571 272 18129954364137146300
23559900 14 18339077077888633698
3248919 1 18410855421478756907
3286 77 18113616785832599636

> <PUBCHEM_SHAPE_MULTIPOLES>
241.16
7.03
1.27
0.98
0.04
0.03
-0.02
0.09
0.04
-0.01
0.01
-0.01
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.639

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xaea84658>