ContaminantDB: Showing structure for CHEM023503: Paucine

131750921
  -OEChem-09042102283D

36 36  0     0  0  0  0  0  0999 V2000
   -0.0375   -2.1628    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    2.5478    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    2.5936    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.9788    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    2.8174   -1.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.0218    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    0.6852   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -1.5011    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.2103   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -2.2721    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -0.8485   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.7495   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -2.0720   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    0.2869   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -0.8253   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.4453   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.3333    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    1.4685    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    0.3886    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.3171    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    0.4163   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    0.2906   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.9255    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.8804    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    2.4939    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    2.6148    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -2.0997   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    3.8239   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    2.4699   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.6249   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.4333   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.2836   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.7028   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.3375    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    2.3567   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    2.4244    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750921

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
22
58
96
44
71
107
90
28
41
111
97
9
74
23
29
17
46
25
39
110
38
86
2
30
87
65
78
32
47
73
77
89
52
93
37
68
33
45
94
102
109
98
10
62
100
53
63
88
24
92
14
50
82
36
64
48
31
66
51
85
4
43
61
99
104
60
7
40
15
101
8
21
6
3
112
76
27
56
84
105
13
95
79
12
91
103
35
19
55
106
5
83
80
18
54
59
20
34
70
26
108
42
75
81
72
69
16
49
67
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.62
11 0.03
12 -0.14
13 -0.18
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
2 -0.53
27 0.37
28 0.36
29 0.36
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
4 -0.73
5 -0.99
8 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
6 11 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
29

> <PUBCHEM_CONFORMER_ID>
07DA5C0900000001

> <PUBCHEM_MMFF94_ENERGY>
31.3703

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17968109603193262628
1100329 8 16392402460932980816
11221954 11 18411141341973478759
11370993 70 18412256233911141097
11615756 56 18410579513127990359
12077114 3 18336547213122662947
13294875 104 17970908847617273395
13464514 151 18193840332091120951
14251745 187 18268430122671877928
14790565 3 18048882090024375388
17093844 170 17974002851741835220
18186145 218 18059028227688148850
18219364 16 18265632999956742161
21524375 3 18340495559573653099
23419403 2 16594188270810428191
238 59 18122036764268721741
2748010 2 18341348746073109950
2803657 2 17112706886623100523
3187 122 17896613958565953441
3524813 1 18262246499832504253
5939293 188 18123467172576345779
8050 44 18341339937427534147
9862522 239 18055624260290530056

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
6.43
3.72
1.19
2.89
0.39
0.02
4.51
-0.31
0.83
0.33
0.37
-0.22
1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.527

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023503: Paucine

Structure for CHEM023503: Paucine