ContaminantDB: Showing structure for CHEM018773: Dimetamfetamine

65682
  -OEChem-10091913403D

29 29  0     1  0  0  0  0  0999 V2000
   -2.9078    0.0328   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.1940    0.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5426    0.3695   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -1.6931    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    0.2208   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    1.4565   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -0.4834    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.2309    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -0.9227   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.0939    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.0599   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -0.0515    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.3180    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    1.4406   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.1132   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -1.9262    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -2.2761   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -2.0769    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    1.7992   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    2.0839    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    1.6545   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -1.5768    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -0.1723    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.1270    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    2.1254    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -1.7114   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.8786    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -1.9511   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959   -0.1582    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
5
2
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.81
10 -0.15
11 -0.15
12 -0.15
2 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
5 -0.14
6 0.27
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001009200000001

> <PUBCHEM_MMFF94_ENERGY>
33.3697

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17703789198019043796
10608611 8 18411976979205714529
11062470 55 17131834257045497723
12251169 10 18334853973911278480
124424 183 18410848828856996796
12500047 106 18335134284793654878
12932764 1 18201722872605381837
13296908 3 18335702728047002119
13581323 91 18113900493749237923
13922767 16 18201432550075298880
14144814 61 18408885118185229665
14325111 11 18410572881566506157
15219456 202 18412823577436524252
15279308 132 18260551116889347674
15653759 3 18333453136010193273
15775835 57 17967530138441819699
17834069 15 18408602543707434127
18186145 218 18202008685599320395
190213 19 15791731905731793089
19049666 15 18266461996963413391
19422 9 16081094765959388011
200 152 17703780436607571949
20201158 50 18342458123314637158
20279233 1 18409728460736188647
20361792 2 15719667757600385879
20528008 55 18412258462919676087
20645464 45 18410291415279917903
20645477 70 18059287639491707095
20711983 171 14273726318618930231
20715346 28 18409169913335144949
20871998 22 17486783982919905942
21501502 16 18194682794047196798
23402539 116 18338786893203134503
23402655 69 18060412482984449909
3248919 1 18114459054071938189
449060 50 18339643446662305352
53812653 166 18335417915833294643
57812782 119 18411417310939194493
69090 78 18343579672783813871
77492 1 15913322485637091340

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
6.62
1.47
0.89
2.06
0.05
0
-0.3
1.05
0.13
0.07
0
0
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.124

> <PUBCHEM_SHAPE_VOLUME>
144.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018773: Dimetamfetamine

Structure for CHEM018773: Dimetamfetamine