Showing structure for #

228583
  -OEChem-09042105003D

17 17  0     0  0  0  0  0  0999 V2000
    0.8754    0.7447    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.0872   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -0.8782    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.4605    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.0844   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.0737   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.1706   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -0.2530    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.9197    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.8652    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.9465    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -2.0424   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.2984   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    0.5011   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -1.2285   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.2651    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.8517    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228583

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
13
5
4
19
11
18
7
2
10
17
9
15
8
14
3
16
12
6
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
12 0.15
13 0.15
17 0.15
2 -0.57
3 0.24
4 -0.04
5 0.45
6 -0.15
7 -0.15
8 0.06
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00037CE700000001

> <PUBCHEM_MMFF94_ENERGY>
5.9382

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822295733939780667
11062470 55 8502654796684178387
12897270 3 18410290311394188639
12932764 1 18408881828356513719
14325111 11 18411982468458430659
14390081 3 18334572438826098677
15310529 11 17203610380507164289
17844478 74 18334306361507604465
19973954 147 18409449146154668029
20201158 50 18413673499882694447
21040471 1 18187080650499248682
23235685 24 18410570716697312577
29004967 10 17917713478738130394
5084963 1 18187368700965193071

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.45
1.1
0.77
2.1
0.02
0.02
0.19
0.24
-0.25
0.04
0
0.04
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.155

> <PUBCHEM_SHAPE_VOLUME>
102.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa7fc7f68>