Showing structure for #

440103
  -OEChem-09032121143D

29 28  0     1  0  0  0  0  0999 V2000
   -0.5581   -1.9896    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    2.0575    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.5138    1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    1.5846   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860    0.2375   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.0841    0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -1.0876   -0.8787 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.9085   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.0094   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.1426   -0.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9446   -0.3948    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5134   -0.7646   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -0.5023    1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.8118    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    0.4913   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -1.4844    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -1.6389   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    0.6117   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    0.6908    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.4184   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.3852   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    1.0881    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -0.8922    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.1688    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    0.4777    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -1.7410   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -1.6557   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    2.6658    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    2.1240   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440103

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.33
11 0.36
12 0.57
14 0.66
15 0.66
2 -0.65
22 0.37
26 0.36
27 0.36
28 0.5
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 14 anion
3 4 5 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006B72700000001

> <PUBCHEM_MMFF94_ENERGY>
16.7624

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.867

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18202004322239575926
11543360 7 14836403652921949242
12596602 18 14346087407936494853
12616999 72 11743842499666876608
13081056 2 18410856551319081965
13675066 3 18260272961953914082
14897335 6 18202561808609838686
15239191 94 12540684951309206560
15242439 84 18334020466740650774
18186145 218 18130518469568275126
19026448 5 15913335658301891863
20279233 1 18335425664186561123
20281475 54 10015596016255010078
20645477 56 18410855507378083326
20645477 70 17917716760293910478
212847 35 18260550009272809060
22926399 37 17989205937127362729
23402655 69 17847062181488948748
23557571 272 18042139699590295039
23559900 14 17531256010895239338
351380 180 18408879633649357005
4047638 21 18272089400843846790
42 15 16370719327281949480
548570 60 18411978070259211585
573450 72 16081368574794002441
633830 44 17488763197727058111
90127 26 18113909285605425544
94968 8 7853582326958688200

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
10.39
1.45
1.11
1.25
0.19
-0.44
2.42
-0.07
-0.56
0.11
0.19
0
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.718

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xacb2e204>