ECMDB: Showing structure for #

33037
  -OEChem-09032119403D

24 23  0     1  0  0  0  0  0999 V2000
   -1.5332    1.6275    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.4350    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    0.9092   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.0014   -1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -2.1642   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.6532    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.1115    0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.0837   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    1.0900   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4632    0.4563    0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8071    0.1717   -0.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4463   -0.0466   -0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2065   -1.0727   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -0.5592   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.9623   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.3537    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.1080   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.8570   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    2.2408    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    2.1710    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.3829   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.6187   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -2.9622    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -2.0037    1.1265 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>
33037

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
0000810D00000001

> <PUBCHEM_MMFF94_ENERGY>
19.1456

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.217

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18336532876848856945
12932764 1 18341331201026080767
14115302 16 18409451388227518293
14128692 85 18335423499623017494
15310529 11 17968103070094363679
15375462 189 18339084894518135586
15775835 57 18040716918026067502
16945 1 17847062177030308303
18619055 16 18262509291384907590
20201158 50 18131346397339106335
20711983 138 18342462594681352851
21061003 4 17275108327442711664
232386 152 18343586248188541254
23552423 10 18188770672758802047
23559900 14 18342448211284336362
305870 269 10880004553174124820
5084963 1 18186522119919280469
75552 356 18343019960955775534
81228 2 17487914297420314536
9939556 21 18040155106307603677

> <PUBCHEM_SHAPE_MULTIPOLES>
241.16
5.14
1.73
1.12
1.7
0.43
0.03
1.33
0.27
-0.6
-0.31
-0.03
-0.35
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.863

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xadad5270>