ContaminantDB: Showing structure for CHEM008264: Bromuconazole I

3444
  -OEChem-10091916393D

32 34  0     1  0  0  0  0  0999 V2000
    1.6233    3.4683   -0.8752 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.1324    2.7831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -2.4700   -0.7463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.4690   -0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.8769    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -2.0408    0.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -2.2213   -0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    1.0921    0.3323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2358    2.4187    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    3.4242   -0.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6587    0.3173    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650    2.8939   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    0.1892    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -0.2815    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -0.1624   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.1039    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -0.9846   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -0.9799   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092   -1.4554   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -2.8284   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    2.4259    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    2.7180    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    4.4512    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    0.9380    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.0122    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    3.2640   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.1381   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    0.1760   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -1.4722    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.2515   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.1566   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -3.8776   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3444

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.23
11 0.26
12 0.28
13 -0.14
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.04
19 0.18
2 -0.18
20 0.37
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.56
5 0.31
6 -0.71
7 -0.57
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 4 acceptor
3 5 7 18 cation
3 6 7 20 cation
5 4 8 9 10 12 rings
5 5 6 7 18 20 rings
6 13 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00000D7400000002

> <PUBCHEM_MMFF94_ENERGY>
51.1367

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.287

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12121204544810118809
12500047 106 17834395619001825190
12553582 1 18338250305100157998
13004483 165 18339072701211645958
13464514 151 17899693750348424325
13681431 1 18265895950227762855
14817 1 11979970944681832912
14863182 85 17266647812900282011
15163728 17 16736075114189579565
15463212 79 17828210900502874370
16752209 62 18045209458450273807
16945 1 16957925456310439408
17492 54 17757842499679799828
20567600 347 17251455886540467475
20600515 1 18193245582100048769
20645477 70 17761198213753305279
20905425 154 18045483464284106733
21330990 113 17550137786734814977
21452121 199 18340762736646095542
23114952 82 18047178924488871095
23402539 116 17979912718193128445
23419403 2 17631144468840049585
23557571 272 18339632357383574184
23559900 14 17624973830141641822
23598288 3 17755051646825553282
25222932 49 15599949482599121565
298252 57 17395027447994865712
3060560 45 17327727908853434925
404807 78 15523444827989646574
5845 1 10777400275247748290
6138700 20 17976827802831820788
7364860 26 17979354492919685267
81228 2 18339080384907560675
90525 40 17611200259888479770

> <PUBCHEM_SHAPE_MULTIPOLES>
400.46
4.62
4.27
1.71
5.19
1.45
1.02
-3.17
-1.4
-3.41
-1.42
0.54
0.3
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.398

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008264: Bromuconazole I

Structure for CHEM008264: Bromuconazole I