ContaminantDB: Showing structure for CHEM027409: Pyrocoll

10241527
  -OEChem-03252315393D

20 22  0     0  0  0  0  0  0999 V2000
    0.2280   -2.6567   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.6567    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.6450    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.7407    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.4408    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.0420    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.0420   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    1.2142   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -1.2141    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    0.0900   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -2.0893    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    2.0892   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    2.2548   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -2.2548    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252    0.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10241527

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.29
4 0.29
5 -0.24
6 -0.24
7 0.66
8 0.66
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 3 5 9 11 13 rings
5 4 6 10 12 14 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
009C45F700000001

> <PUBCHEM_MMFF94_ENERGY>
15.0869

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.559

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410577296782232971
108231 29 18270964651592724360
10967382 1 18410575097553404967
11132069 177 18413383241803111808
11471102 20 18410288095518176493
12032990 46 18410582794140217067
12382932 28 18412262822190259881
13140716 1 18410573967971582425
14325111 11 18410855477323900704
14614273 12 18116425951683545557
14993402 34 18338797917635116455
15775835 57 18411705395506615778
16945 1 18194402186585178118
17844478 74 17967821543783877493
193761 8 17834395614062837765
20201158 50 18409165485202880559
20510252 161 18272369758907872160
20588541 1 18408325458461619535
20645476 183 17751095780304280718
21267235 1 18410583889351706727
21501502 16 18050567339614673336
2334 1 18338797921924808711
23402539 116 18271232898376020966
23402655 69 18268976615276102357
23419403 2 15898895961109625055
23463225 33 18335700524813233754
23559900 14 18343025489475328596
2748010 2 18410856585409593463
528886 8 18411414012087858707
53812653 166 18342735264563831952
63268167 104 18341617031189267993
7364860 26 18126284138573464062
8809292 202 18260836976959154226

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
4.69
2.22
0.59
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.131

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027409: Pyrocoll

Structure for CHEM027409: Pyrocoll