ContaminantDB: Showing structure for CHEM002707: Penicillic acid

1268111
  -OEChem-10091905103D

22 21  0     0  0  0  0  0  0999 V2000
   -0.1600   -1.3859   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    1.7360   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    1.2676    0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -0.9438    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    0.0063    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -0.0086   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.6750   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.3325   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    0.7724    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -0.7825    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -1.9013   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.2324    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    1.4025   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -0.2116    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.0631   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    1.8553    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.2456    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.9745    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -1.6327   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923   -1.5597   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -2.9927   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    0.9625    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1268111

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.3
11 0.28
12 0.71
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.5
3 -0.65
4 -0.57
5 -0.12
6 0.09
7 0.54
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0013598F00000001

> <PUBCHEM_MMFF94_ENERGY>
35.3497

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336828593541488744
12251169 10 18187651301603305993
12932764 1 17530679900998025069
13380535 76 18340769243916979951
14144814 61 18333729121791807465
14325111 11 18412546513338453041
14993402 34 18409729569027590300
15775835 57 18408605859353718936
16945 1 18187077347500437081
18186145 218 16343703235475993395
19422 9 18187366528044213234
20871998 184 17986957551180019479
23235685 24 18272931609349217044
23402539 116 17418368086750568644
23463225 33 18262233309798060058
23552423 10 17972031715287189182
2748010 2 17906451030631520229
5084963 1 18335699468277743753
528862 383 17676762107028806514
57812782 119 15626220200041755912

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
5.21
1.58
1.02
0.69
0.41
0.08
-1.15
0.84
0.41
-0.5
-0.5
0.3
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.589

> <PUBCHEM_SHAPE_VOLUME>
133.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002707: Penicillic acid

Structure for CHEM002707: Penicillic acid