ContaminantDB: Showing structure for CHEM042812: nicametate

71650
  -OEChem-10101914443D

34 34  0     0  0  0  0  0  0999 V2000
    0.1596   -0.0459   -0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -2.0993   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.0963   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    1.6837    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.5661    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    1.1848    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -1.0262    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -0.5505   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    2.3605   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -1.5671    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -0.9296   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -0.2826   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.0086   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    1.0351    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.3760   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.9594    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    0.9639    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    1.3745   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919    0.8625   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    1.5244    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -1.8781    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.7579    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.9199   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.3827    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    2.9442   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    2.0413   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    3.0471   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9756   -0.9139    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -1.7301   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086   -2.5344    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -2.0546   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    1.6628    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -0.9111   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    1.4986    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71650

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
99
64
38
37
3
121
124
91
35
21
57
47
59
45
118
63
36
126
73
69
65
107
106
8
111
10
128
114
104
101
109
87
117
19
46
75
23
120
125
115
122
6
30
11
56
133
29
103
2
95
88
48
82
67
68
112
127
70
113
54
9
20
40
108
137
79
22
86
81
119
110
34
129
53
52
77
84
76
83
24
78
92
5
94
51
27
74
96
80
50
144
31
100
66
15
134
102
89
61
28
49
72
60
123
116
98
44
39
140
42
33
90
14
85
97
12
138
4
17
145
55
130
62
139
71
25
18
143
26
41
135
7
32
16
13
43
132
136
131
105
142
141
93

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.63
12 0.09
13 -0.15
14 0.16
15 -0.15
16 0.16
2 -0.57
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.62
5 0.27
6 0.27
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 4 acceptor
6 4 12 13 14 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
000117E200000001

> <PUBCHEM_MMFF94_ENERGY>
34.4325

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261671481311306893
10912923 1 16805325504606701500
11287383 113 18412266159332343603
11405975 8 18264489490494211699
11471102 20 18201436948501488196
12403259 118 18333725840484629756
12403259 415 18343581871501010448
12507557 5 18272088301073951401
12596602 18 15213314014210247821
13081056 2 18341614840729625008
13214271 11 18409164407535257325
13237642 15 18409452526541668227
13675066 3 18411982472537107204
15196674 1 18411419509688455272
17844677 252 18408892844763122072
18186145 218 17775005717222448942
19433438 28 18409166627653593049
19489759 90 17749105600023036689
20645477 70 17845938416096697054
21065199 12 18407762517119407315
21709351 56 18410570682332287020
22854114 59 18412828001194725906
23402539 116 17967529069274498735
23402655 69 18060416898295005252
23557571 272 18260835877943067317
23559900 14 18196651787450130002
2916195 48 18342449391999630648
3545911 37 18337393743066876293
4214541 1 18408886218076775897
474229 33 18341614871037638839
5104073 3 18409729525956611675
77779 3 18409730651185229899
90127 26 18334022691612610592

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
12.66
1.97
0.76
2.62
0.43
0
1.87
-1.33
1.61
0.2
0.22
0.02
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.105

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042812: nicametate

Structure for CHEM042812: nicametate