T3DB: Showing structure for T3D2820: Pyridostigmine

4991
  -OEChem-03112017233D

26 26  0     0  0  0  0  0  0999 V2000
   -0.8380    0.1926   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -0.1407    1.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.7226   -0.0516 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0301   -0.1554   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    0.3106   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.8185   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.5161    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    1.5493   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    1.6571    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.9074   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -0.0436    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -0.4025    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -0.0349   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -1.8081   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.5409    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    2.4333   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    2.6235    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.0166   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -1.7830    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -2.7802    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    0.4239    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -0.4814    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -1.3376    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.7963   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.9640   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    0.1483   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4991

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.49
11 0.78
12 0.3
13 0.3
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.21
4 -0.66
5 0.08
6 0.21
7 0.21
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000137F00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5417

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343300362111489046
10751810 167 14851608769405592795
12932764 1 17846217786718721609
13296908 3 18040434399630688703
14144814 61 18201722863962751365
14251717 144 18341041973733874558
14252887 29 18407759235906571434
15219456 202 18187078472903363501
15501101 241 18408885148503416340
15775835 57 17632301227950069056
16945 1 18411699932772672828
18186145 218 18341897402544058239
19026448 4 18113614599472660853
19026448 5 17847059999830022669
200 152 18059282206663856981
20201158 50 18259702294081243178
20279233 1 17894908555094686875
20645477 70 18338787949195792951
20711985 344 17606112875690769916
20715346 28 17895193346028808125
20871998 22 18057330479267655534
21501925 9 18341039736498758570
22169311 21 18260824934113351659
23402539 116 14836404731096208888
23559900 14 17313380094286830306
57812782 119 18186797002464089629
581208 293 18339917207961875644
69090 78 18260828263082446779
77492 1 17561361811636369749

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
6.93
1.46
1.05
3.97
0
0
1.77
0.31
-1.97
0.01
1.08
0.04
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.264

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2820: Pyridostigmine

Structure for T3D2820: Pyridostigmine