Showing structure for #

53477720
  -OEChem-03112022373D

28 28  0     1  0  0  0  0  0999 V2000
    2.9136   -1.8911   -0.7904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -0.8989    0.2323 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.1673   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    0.0914    0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    2.5186    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    2.8177   -1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    0.0060   -0.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -1.9823   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -1.4756    1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.5048    0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5552    0.4228   -0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1748    1.9883    0.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7676    0.6770   -0.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4093   -0.6492    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.9624    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    1.0760    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    0.8728   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    2.5487    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    0.8177   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -1.1626    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.2024    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    3.2266    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    3.0597   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -3.7994   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -3.3621    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -2.4098    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -0.3408   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -2.7362   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477720

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.28
11 0.28
12 0.28
13 0.56
14 0.23
15 0.23
2 1.51
22 0.4
23 0.4
27 0.5
28 0.5
3 -0.56
4 -0.55
5 -0.68
6 -0.68
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 15 hydrophobe
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 7 8 9 anion
5 3 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0330015800000001

> <PUBCHEM_MMFF94_ENERGY>
2.1811

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.87

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18270971154511229894
12932764 1 18198070381214885301
13296908 3 18188208801195703827
15375462 189 18341342157830823394
15502708 68 18054783151006598400
16945 1 18201437038115897008
20645476 183 17396701982845053156
20645477 70 18339067302748738047
20671657 53 18410857637829802031
20711985 344 18045212748073573105
20871998 184 17914046500249066566
20871998 22 18410293601391852456
21650355 55 17981318994139650890
23526113 38 17749686180353238210
23559900 14 18121490268619808442
2748010 2 18336533980344378245
3250762 1 18338500951070922480
7364860 26 18200315557951616664
81228 2 18193559956531274568

> <PUBCHEM_SHAPE_MULTIPOLES>
275.31
5.85
3.21
1.04
0.85
1.07
0.05
-6.32
0.52
1.27
0.17
-0.25
-0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.421

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa6872ee4>