Showing structure for #

548927
  -OEChem-10012102583D

30 29  0     1  0  0  0  0  0999 V2000
   -2.4501    0.3597    1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    1.6520    0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.6124    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -0.3899    0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4002    0.6884    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    0.4094    0.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6665   -1.7402    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    0.3277   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -0.4111   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.1437   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    1.1681   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -1.5956   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.2674   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.1404    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.2848   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.3261    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.1020    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -1.6045    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -2.3796   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -2.2760    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    0.0875   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.2750    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    1.1488   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.4750   -2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.1948   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    1.4527    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -2.0017    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -2.1879   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.6041   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    1.4323   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
548927

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.14
11 -0.3
12 -0.3
2 -0.68
21 0.15
22 0.4
26 0.4
27 0.15
28 0.15
29 0.15
30 0.15
4 0.42
6 0.42
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0008603F00000008

> <PUBCHEM_MMFF94_ENERGY>
20.2163

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17895476925376197534
12716758 59 18260542308132722603
12932741 1 18412541032965308673
12932764 1 18334582355699941459
13296908 3 18273215326103755379
17357990 137 16226041167841282180
18186145 218 18342745117234457666
20201158 50 18201434731939972750
20279233 1 18410565206254128890
20645477 56 18259977185026342605
20645477 70 17846776312623629031
20653085 51 17313392179765625605
20711983 171 17386009446596779455
20711985 344 17485388689478454592
20715346 28 18336823181914220985
21524375 3 17243839183528036053
22802520 49 18409726223148021685
230 275 15213587874562721100
23557571 272 18115018722723352465
3248919 1 17489586770458956370
74978 22 18342174449172045003
8030462 33 17131549534920680136

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.94
1.53
1.37
0.16
0.24
0.03
-0.15
-1.22
0.52
-0.26
-0.49
-0.4
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.734

> <PUBCHEM_SHAPE_VOLUME>
147.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0x9d7c0144>