ContaminantDB: Showing structure for CHEM026992: Meconine

68437
  -OEChem-09042104493D

24 25  0     0  0  0  0  0  0999 V2000
    3.0516    0.1254    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.7389    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.2960   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.1581    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.2156   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    0.0911    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -1.2688   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.4472    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -2.2392   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.5774   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    0.9508    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -1.9126   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    2.3023   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -0.3042    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.8335    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -1.6331   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.2704   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -2.7039   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    2.2181   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.8335   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    3.3651   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.2988    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -0.0494    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    0.4396    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.08
11 0.63
12 -0.15
13 0.28
14 0.28
17 0.15
18 0.15
2 -0.36
3 -0.36
4 -0.57
5 -0.14
6 0.09
7 0.42
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 6 7 11 rings
6 5 6 8 9 10 12 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>
00010B5500000001

> <PUBCHEM_MMFF94_ENERGY>
56.8567

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337679706242096379
10967382 1 18339359768119120734
11132069 177 18271801362766789371
11206711 2 18338235951229264638
11471102 20 18412260606298319375
11471102 22 18263946434876849923
12382932 28 18267301130388348387
12524768 44 18338515364642875670
13140716 1 18267020742244423354
13380535 21 18195257834544617766
13380535 76 17975965467391419053
13897977 150 18268987768366795853
15775835 57 18341338893518138672
161256 15 18410862048618562973
16945 1 18410566288744454918
17844478 74 18260275135439227643
193761 8 17835241147121172223
20588541 1 18340774831057671210
21501502 16 18120370965160012831
2334 1 17979070810155951558
23419403 2 15814467315429706482
2748010 2 18052816953496012702
5084963 1 18131344194136908346
5255222 1 18341324595561649216
528886 8 18341045328024159426
90316 7 17686017954693976264

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.3
2.46
0.77
0.8
0.54
-0.02
0.07
-0.85
-0.02
0.4
0.4
0.09
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.506

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026992: Meconine

Structure for CHEM026992: Meconine