ContaminantDB: Showing structure for CHEM008060: Mefluidide

40896
  -OEChem-09292116033D

33 33  0     0  0  0  0  0  0999 V2000
    2.1618   -1.3507    0.2854 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.4809    0.1241 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.8997   -1.5619 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.6518   -1.3557 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -2.1357    1.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -1.9990   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -2.4629    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.2427    1.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -0.2556   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    0.4697    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    1.8400    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    1.8252   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.4550    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -0.2229    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.5178    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    2.6049    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    2.5775   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -0.2327   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -1.6209   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -1.9999   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -1.2774    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    3.5856   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    0.2778    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    2.3483    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    2.4513    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    3.6819    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    2.5171   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    3.6404   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    2.1817   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    0.2837   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -1.4569    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -3.0741   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -1.7555   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40896

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.33
10 0.2
11 -0.14
12 -0.14
13 0.12
14 -0.15
15 -0.15
16 0.14
17 0.14
18 1.13
19 0.57
2 -0.34
20 0.06
21 0.15
22 0.15
23 0.42
3 -0.34
30 0.37
4 -0.34
5 -0.65
6 -0.65
7 -0.57
8 -0.76
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00009FC000000001

> <PUBCHEM_MMFF94_ENERGY>
49.7155

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17243262034091182324
116883 192 18339352055048966589
12054548 360 18412261756996022799
12173636 292 18047465626277848221
12553582 1 18410294731179683211
13140716 1 18270669892525033385
13464513 79 18059012924656506167
14115302 16 18048592629753460408
14787075 74 18268434710335344268
16945 1 18198058075701572457
17357779 13 18341600560485625175
17492 54 18047488982314765524
17492 89 18263361395627862218
18186145 218 13985241946596211304
20600515 1 17983838013665060328
20645476 183 17682112180354183257
20645477 70 18126560352705509855
20871999 31 18409728426866924429
21501502 16 18335420127868072233
22182313 1 18269537481453076705
23402539 116 18334853875580646350
23557571 272 18342453729747586584
23559900 14 18198053674119339922
2748010 2 18268410473523858089
2871803 45 18409447028856973959
3323516 105 18267307714647098341
4371632 12 13218388412682710963
633830 44 15865209974483135116
7364860 26 18055631969651344513
81228 2 17270600157907316008
9709674 26 18055629508376672998

> <PUBCHEM_SHAPE_MULTIPOLES>
366.05
7.32
3.23
1.06
1.7
0.75
0.12
-4.43
1.88
1.8
-0.12
-0.83
-0.04
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.558

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008060: Mefluidide

Structure for CHEM008060: Mefluidide