ContaminantDB: Showing structure for CHEM023636: Elenolide

20054903
  -OEChem-10042217313D

28 28  0     1  0  0  0  0  0999 V2000
    2.5552    1.2526   -0.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463    0.8215   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -0.5061   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    2.5922    0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.4344    2.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.5776   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7119   -1.0126    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.8983   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.3920    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -0.0856   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.6916   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.2753   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.5540   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.2065    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -2.6586   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.3382   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -0.7491   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -1.1058    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -2.0047   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    2.7667    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -2.7924    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.8089    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -2.4004   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -2.1756   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.7407   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    1.3800    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    2.3290   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.6608   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  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
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20054903

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
18
25
29
5
31
16
24
35
22
10
30
3
32
26
37
8
20
13
27
23
36
33
12
6
34
19
21
17
15
28
4
11
7
14
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 0.66
11 -0.07
12 -0.29
13 0.71
14 0.5
15 0.14
16 0.28
2 -0.43
20 0.15
21 0.15
22 0.06
3 -0.57
4 -0.57
5 -0.57
6 0.28
7 0.06
8 -0.12
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 1 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0132037700000001

> <PUBCHEM_MMFF94_ENERGY>
34.0936

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17416116424523173425
12138202 97 18335145262861906630
12423570 1 11337792644484711747
12491281 212 18266184941492323536
12715332 25 18343301440232877799
13024252 1 17240777214873587858
14713566 1 18410284783555104744
14817 1 12734307136262880379
15775835 57 17822854160860278613
15852999 172 15070048641585921921
16945 1 18340200804409889356
18721546 61 18334850658259966107
20473742 2 15648729286047571163
20602899 9 17702670938606404510
20645476 183 17241345598097567854
20645477 70 17830446186320423965
21501502 16 18264204884507493132
21524375 3 18044378227469855588
22112679 90 17972564810780823187
22802520 49 18130216176795273703
2334 1 18122344841877094484
23419403 2 16843302739214536443
23557571 272 17985523762384583594
23558518 356 17753602739619381973
23559900 14 18342453726201666364
2748010 2 18267026244176605108
298252 57 18265330616720635523
3060560 45 18119793743178304981
5845 1 9654425026537965573
68419 9 17826474917259846075
69090 78 18410571756132041957
7364860 26 17332804946622914213
81228 2 18044371862449791577

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
4.14
2.75
1.44
2.33
0.01
-0.92
-0.39
1.84
-2.02
0.46
-0.47
0.7
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.101

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023636: Elenolide

Structure for CHEM023636: Elenolide