ContaminantDB: Showing structure for CHEM005522: ENZYMES, PROTEOLYTIC

70127
  -OEChem-10091910533D

16 16  0     0  0  0  0  0  0999 V2000
    3.7099   -0.0011   -1.0565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -0.0005   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.0006    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.2083    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.2075    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.0005    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    1.2080    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -1.2080    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.0002   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    2.1563    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -2.1553    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -0.8804    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    0.8824    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    2.1577    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.1579    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70127

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.48
11 0.15
12 0.15
15 0.15
16 0.15
2 -0.56
3 -0.14
4 -0.15
5 -0.15
6 0.43
7 -0.15
8 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000111EF00000001

> <PUBCHEM_MMFF94_ENERGY>
17.7489

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409445886432349641
11062470 55 15647053754928370855
11206711 2 18337667525282607773
12032990 46 18341618143686219091
14325111 11 18410849992898629121
14911166 2 18411139147065777636
14993402 34 18187369839268761284
15310529 11 16660351567737036512
16945 1 18410570690911535290
19026448 4 16128650851537180787
19026448 5 16081081584757484721
193761 8 17690838960777339555
20645476 183 17749399212477638142
21040471 1 18193830659787827665
21293036 1 18408608071467487780
23235685 24 18408035217108459187
23402655 69 18195224656703303469
23552423 10 18044654441290729752
2748010 2 18122057877752662531
528886 8 18411410730738249275

> <PUBCHEM_SHAPE_MULTIPOLES>
202.68
5.53
1.21
0.8
0.48
0
0.09
0
1.57
0.02
-0.1
-0.51
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.99

> <PUBCHEM_SHAPE_VOLUME>
117.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005522: ENZYMES, PROTEOLYTIC

Structure for CHEM005522: ENZYMES, PROTEOLYTIC