ECMDB: Showing structure for #

79025
  -OEChem-10221914423D

24 24  0     1  0  0  0  0  0999 V2000
   -0.7963   -1.0834   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    2.3604    0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.8449   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.9429   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -2.0350    1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.6821   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.2445   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2275    0.8283    0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1906    0.0901    0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5610   -0.4949   -0.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5008   -1.5606   -0.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6100    0.4307   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    1.5719   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    0.7692    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -0.1509    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.3236   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -2.4354   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.6350   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    1.2962    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.1142    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    2.6422    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869   -1.1193    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -1.2937    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -1.4410   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79025

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000134B100000001

> <PUBCHEM_MMFF94_ENERGY>
28.3635

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18340781333616857334
12423570 1 17606110925464283884
13380535 76 18122058964659041140
16945 1 18269848539968966750
18185500 45 17976824181508946090
193761 8 17547856256751155463
20645477 70 18412539921349845567
21040471 1 18194680603666675308
23235685 24 18266454502193065684
23552423 10 18335986367851007133
241688 4 17906741293338126186
2748010 2 18267591392979059214
5084963 1 18272653415648321344
528862 383 18261664977928714008
63268167 104 18342178929065670657
66348 1 18051691044803933108

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.55
2.15
0.76
1.73
0.49
-0.08
-0.46
0.36
-0.58
-0.4
-0.05
-0.12
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.831

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb33e6760>