ContaminantDB: Showing structure for CHEM008130: Menazon

6543
  -OEChem-10091909233D

28 28  0     0  0  0  0  0  0999 V2000
   -1.2113    0.0294    0.9174 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   -0.2029    1.6128 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.0227    0.2664 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    1.2797   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.1770   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.2046   -0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.1912   -0.2546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    0.0318    0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.3102    0.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    2.3722    0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.0454   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.0176   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -1.1022    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.1384    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    2.5867   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.5466   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.8000   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.9606   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    3.3021   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    2.6951    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    2.8000    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -2.6884    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -3.1023   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -2.9300   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -2.2822    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -3.1886    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    2.3815    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    3.2316   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6543

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
34
38
2
22
8
41
25
13
4
45
48
11
29
49
43
35
20
46
32
16
27
30
3
51
23
47
33
21
39
17
15
6
14
5
28
26
19
31
18
40
9
12
10
44
24
37
7
36
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.48
10 -0.9
11 0.37
12 0.48
13 0.72
14 0.72
15 0.28
16 0.28
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
3 1.47
4 -0.55
5 -0.55
6 -0.62
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 donor
1 9 donor
4 6 8 9 13 cation
4 7 8 10 14 cation
6 6 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000198F00000001

> <PUBCHEM_MMFF94_ENERGY>
30.2776

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18336263436117347881
12403814 3 18411707599732193713
12500047 106 18269827640969256191
12507560 40 18334018272086247849
12932764 1 18339654394512512661
13167823 11 18410292510322862427
13583140 156 17774139301738008224
13675066 3 18113624469296957537
14289901 80 18409726296109601361
15442244 35 18338232665811313366
17492 89 18410854369312899079
18186145 218 18202290194751185638
19050596 39 18272090521429410579
20645477 56 18411141299446058893
20645477 70 18410568453323712718
21065198 57 18336546019142899037
21065199 12 18333455335049338177
22959321 105 18342737446575867157
23402539 116 18041275582256112139
23402655 69 18409731729485986244
23503953 91 18059859445820731659
23559900 14 18272081644285975658
4214541 1 18410572851549207869
5104073 3 18334014947639318681
58051976 100 18335421201968761223
633830 44 17385726872055530824
9709674 26 18334861648949609130

> <PUBCHEM_SHAPE_MULTIPOLES>
304.18
9.94
2.52
0.99
0.15
0.16
0.23
0.19
1.62
-0.16
-0.42
-1.2
-0.12
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.588

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008130: Menazon

Structure for CHEM008130: Menazon