ECMDB: Showing structure for #

955
  -OEChem-10012103453D

26 26  0     0  0  0  0  0  0999 V2000
    0.3810   -0.5852    2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    0.3914   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    2.7430   -0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.7777   -1.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    2.0899    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.7835   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.6473    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.6648    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0682    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    0.5485   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.8592    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.5331   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.8743   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -0.6783   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -0.1973   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.8298    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -1.8511   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.3657   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.9960    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -0.5013    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.7933    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    1.4481   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -2.8175   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.6904   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    0.2968   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    3.6021   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
955

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.63
2 -0.65
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
26 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.06
7 0.09
8 0.42
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 15 anion
3 3 5 16 anion
6 7 10 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
000003BB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6867

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.715

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410851105295197775
10756046 5 18121497951720520350
11640471 11 17386286459091867996
14420673 8 9798878972219050052
14790565 3 18122906422174629629
15295992 7 12757154597351886526
16945 1 18334566928477912617
17134986 127 17399230850709327357
187816 3 18041277750571336755
192875 21 17749391490252787644
19765921 60 17240473685397925203
20300324 65 18409450289011237332
20361792 2 14764337211488827106
20871999 31 18410000053621022471
21524375 3 17611471826286344704
22169311 14 11169914996288911294
22213442 358 18198901590203814199
22802520 49 17988078876988616682
228727 97 18040994029400395123
23402539 116 18408597080857394806
23557571 272 18272653454561548216
23559900 14 18341888568302784434
2748010 2 18049138241398401675
353137 74 18260543377489837065
4028521 119 18260544502676362292
465052 167 12966272990603742087
4663303 62 17842264054606044297
6786 2 15328495395156414152
7364860 26 17839170059203298625
84936 31 16843306050739940280

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
6.98
2.1
1.17
7.73
1.26
0.24
-1.59
-2.82
-1.73
-0.13
0.47
-0.11
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.95

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb0595514>