ECMDB: Showing structure for #

376
  -OEChem-10221910493D

20 19  0     1  0  0  0  0  0999 V2000
   -0.0042   -1.0345   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -1.1762    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.8332   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -1.1702    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0158    0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2677    0.8535   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.8381   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    0.0276    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    0.0383    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.7744   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.4658    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.6455    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    1.3103   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.3075   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    1.6221    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -1.6374   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    0.0865    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.2078   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    1.5609    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.3205    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
376

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
59
31
19
56
9
74
17
71
73
11
67
53
51
2
62
35
6
12
38
72
68
58
32
5
28
30
29
25
24
70
16
8
33
65
48
26
52
41
42
66
40
57
55
64
13
44
37
15
39
27
50
69
18
7
36
46
10
49
1
3
45
47
21
43
61
34
22
60
20
63
54
4
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.06
16 0.4
2 -0.57
20 0.5
3 -0.65
4 -0.57
5 0.28
6 0.06
7 0.06
8 0.45
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000001780000000E

> <PUBCHEM_MMFF94_ENERGY>
9.9354

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342177743438458077
11062470 55 18259985968091862641
12932764 1 17703782643645878736
14325111 11 18411138038937945233
15775835 57 18342739628213479724
20201158 50 18341896260114438343
20645477 70 18339358556907208166
23402539 116 18409719652628761381
3248919 1 17022908977197432848

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
6.24
1.16
0.65
0.22
0.17
-0.03
-0.81
0.28
-0.03
-0.01
0.05
0.05
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
343.503

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xa318385c>