ContaminantDB: Showing structure for CHEM007901: Tricyclazole

39040
  -OEChem-09042104053D

20 22  0     0  0  0  0  0  0999 V2000
   -0.7151   -2.2739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -0.5932   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    0.7999   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    0.1531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.2119   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    1.1627   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -0.8498    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -1.5946    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.7729   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.3134    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    2.6138    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.5896    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -2.6395    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    1.5160   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    2.3673    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    2.8834    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    3.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.8838   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.8638    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39040

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.16
10 -0.15
11 0.04
12 0.14
13 -0.15
14 0.15
15 0.15
16 0.15
2 0.33
20 0.15
3 -0.34
4 -0.34
5 -0.02
6 0.1
7 -0.14
8 0.24
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 2 3 8 cation
3 2 4 11 cation
5 1 2 5 6 8 rings
5 2 3 4 8 11 rings
6 5 6 7 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000988000000001

> <PUBCHEM_MMFF94_ENERGY>
35.6273

> <PUBCHEM_FEATURE_SELFOVERLAP>
28.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409726278988001117
10967382 1 18410573963734740870
11471102 20 18410570648457844893
12032990 46 18339369560892891222
12382932 28 18411693262635435600
12696612 119 18409735083612649876
13140716 1 18050286173896707394
13380535 76 18410852209001838786
14144814 61 18410855455833201170
14325111 11 18410855460159842785
14648413 74 18264772232338646448
14993402 34 18411699859446888702
15775835 57 18408611365491158404
16945 1 18338517563750527206
17990270 104 18411138056350072410
193761 8 18050567640426037702
19973954 147 18266179624254102818
20201158 50 18410291384909347570
20511035 2 18128812126443215230
21501502 16 18266458904534375118
2334 1 18338516339642506918
23402539 116 18271512101346751974
23402655 69 18269260289022815429
23463225 33 18336263427706806538
23552423 10 18191866944763148710
23559900 14 18342749529352930612
25 1 17973431119091535397
2748010 2 18338797788844145710
5084963 1 18202282519692113571
528886 8 18339074891549449794
53812653 166 18342171193945667256
63268167 104 18411140203638385896
7364860 26 18270682103211883952

> <PUBCHEM_SHAPE_MULTIPOLES>
256.44
4.28
2.41
0.6
0.79
0.3
0
0.18
0
-0.35
0
-0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.727

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007901: Tricyclazole

Structure for CHEM007901: Tricyclazole