Showing structure for #

8468
  -OEChem-09232115533D

20 20  0     0  0  0  0  0  0999 V2000
    2.2270   -1.2769   -0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    1.4275   -0.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.6003    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -1.5824   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.3850   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    0.0653   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -0.8386   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.9724   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.4226    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.8762    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.4076    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -1.8737    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -1.8992   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    2.1603    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.9362    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.4502    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -1.1092    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -2.5523    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.3908    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.2710    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 0.08
6 0.09
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000211400000001

> <PUBCHEM_MMFF94_ENERGY>
42.9289

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18339360760499211393
12932764 1 17749104461608965231
14128692 85 18338241470541801430
14325111 11 18411983602287644237
16945 1 18265897054082045037
17990270 104 18410293657062994315
19021347 11 18265613371660728470
20201158 50 18263361554625112499
20645477 70 18411133650077929223
20653091 64 18336265661221442074
20711985 365 18265895752881261533
20871998 184 17912353235093811462
20871998 22 18198911305641572318
21501502 16 18411700976228160141
21501925 9 18339911679996314795
21650355 55 17614541667721211754
23402655 69 18343291571120874325
23463225 33 18411138013194411300
23552423 10 18334582368632231597
2748010 2 18411698759814032565
528862 383 18337103561948610094
53812653 166 18200874105379372296
63268167 104 18412831308583424529
7364860 26 18343865520052646656

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.59
2.03
0.66
1.45
0.12
-0.03
-1.61
-0.37
-0.9
-0.16
-0.15
-0.08
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.411

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xae470c80>