Showing structure for #

152441
  -OEChem-09042100283D

21 20  0     1  0  0  0  0  0999 V2000
    2.4633   -0.1717   -0.2283 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    0.4374   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -1.7713    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.0789    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.8450    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -0.8001   -1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.4662    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.8224    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    0.7929   -1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.3063   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1152    1.4419   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    0.9803    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.8058    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.1147   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    1.8359    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    2.2770   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    1.5339   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    1.2258   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -2.4816    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -1.4582   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -1.9053    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
107
108
12
23
110
104
35
94
83
53
106
6
72
33
96
4
112
60
70
73
8
109
43
114
93
65
47
2
111
56
51
13
19
34
88
89
76
81
28
16
45
38
91
103
82
21
32
101
50
42
92
79
14
58
66
9
99
20
71
113
3
39
84
90
74
85
86
22
52
61
10
26
15
63
77
41
105
40
5
30
29
100
68
69
27
98
46
78
95
87
24
49
80
59
55
7
102
31
54
37
11
48
97
25
57
17
75
67
18
64
62
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.51
10 0.33
11 0.06
12 0.66
13 0.66
17 0.36
18 0.36
19 0.5
2 -0.42
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
3 3 5 13 anion
4 1 6 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0002537900000001

> <PUBCHEM_MMFF94_ENERGY>
-20.147

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.844

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18114453466472706949
12897270 3 18260830388732263244
12932764 1 18040726826816403516
13296908 3 18413393128849488694
15310529 11 17458349640913863795
15775835 57 16009027259105325140
16945 1 18409731733490634220
19766037 51 17844274911086067774
20201158 50 18273492373185416278
20279233 1 18411130346725267348
20281407 28 18335990847549220299
20645476 183 17531252733603012543
20653085 51 16298674875712221453
20711983 138 17916046614631013774
20711985 344 17914061888969292120
21061003 4 17632295700627898080
23526113 38 18201142266073262837
3248919 1 18272930501337539772
57812782 119 10809334572795710076
81228 2 17844250614298429448

> <PUBCHEM_SHAPE_MULTIPOLES>
225.32
5.25
1.52
1.25
1.13
0.26
0.1
0.82
0.95
-0.22
-0.26
0.11
-0.09
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.189

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb3bb1738>