ContaminantDB: Showing structure for CHEM020662: Pmic chloride

85624
  -OEChem-10091915023D

23 24  0     0  0  0  0  0  0999 V2000
    0.0451   -2.5707    0.6376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    1.9267    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -2.2162   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    2.0070    0.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    0.7390    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1746    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    0.4413   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.6225    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.2458    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    0.3475   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    0.3602    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -0.0437    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    0.0580   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -1.6052   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -0.1376   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    0.3165    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    0.4965   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    0.0249   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087    1.2588    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.4156    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -0.1961    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.0154   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -0.3631   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85624

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.21
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 0.87
15 -0.15
16 0.15
17 0.15
2 -0.02
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.41
5 0.23
6 -0.09
7 0.05
8 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
5 2 4 5 6 8 rings
6 7 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00014E7800000001

> <PUBCHEM_MMFF94_ENERGY>
33.7363

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408885161398906432
107287 299 18261117395389409324
11471102 20 18410570673810923757
12236239 1 17632296778806840985
12932764 1 17561358474615774209
13140716 1 18194962066185771808
13380535 76 18410855511989945074
13538477 17 17203319018789999583
14251717 144 18410853257042300887
15207287 21 17894625972137863515
15219456 202 18113898221964629021
15279307 12 17989202681099333303
15309172 13 18335986449412940955
15775835 57 18410853282833152007
16945 1 18412828005674406884
18175812 5 17604147129040759573
18186145 218 18342738571815445020
19049666 15 17896874353431952349
19422 9 17846782875629088551
200 152 18201148932242242941
20201158 50 18259983764715429299
20279233 1 17894348869754273371
20344682 1 17748823037976547301
204376 136 18266738168040914720
20645477 70 18268982112396267903
21730867 7 18335420162159271223
22445834 79 18059860541089814585
22802520 49 17679011604761113661
23236772 104 17846498149340756547
2334 1 17834395996673805144
23419403 2 15658516039130996066
23557571 272 16950280685317301149
23559900 14 16732972099534665112
25 1 18409727382741562932
2748010 2 18193832635662817860
474 4 17701524332831098240
581208 293 18412260648899748178
63268167 104 18342735204465795083
77492 1 17704353264632404273
8272917 22 18341620270169511503

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
5.84
2.04
1.06
0.75
1.16
-0.05
-0.58
-0.25
-1.56
0.12
0.91
0.04
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.863

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020662: Pmic chloride

Structure for CHEM020662: Pmic chloride