ContaminantDB: Showing structure for CHEM042669: etilferine

1715116
  -OEChem-10101914403D

29 29  0     1  0  0  0  0  0999 V2000
    0.8977    0.5958    1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.2012    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    0.1185    0.0183 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6233   -0.1288   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    0.7978    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0252   -0.7146   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.5458    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.3289   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -0.7256    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    1.5815   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.9611    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.3461   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.0748   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -1.1854   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    0.0413   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.8400    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -0.0390    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    1.1129   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -1.7628   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -0.5328   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -0.9344   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    0.7244   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   -0.4886    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -1.5402    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    2.5774   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.0811    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    2.1525   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.0955   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -2.1834   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1715116

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
22
24
26
20
42
33
31
13
11
19
32
36
27
23
41
34
5
43
25
3
14
8
12
40
21
16
38
30
4
35
7
6
29
28
37
15
39
17
2
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 0.08
12 -0.15
13 -0.15
17 0.45
18 0.45
2 -0.53
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.45
3 -0.91
4 0.5
5 0.42
6 0.5
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
001A2BAC00000001

> <PUBCHEM_MMFF94_ENERGY>
26.2569

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18131346380686621328
11543360 7 18260275170104986292
12186901 62 18187643574941231877
12932764 1 17385991871706836853
13024252 1 16008754602340167977
14911166 2 18335973204192983133
15219456 202 18129653222504973000
16945 1 18261655027217599777
17870717 6 18340782437787650950
18186145 218 15719397269498028628
1986462 14 18335140882111159660
200 152 17132108018129108596
20201158 50 18131071502315590166
20281407 28 18343303682110769690
20300324 65 18113623395513072100
20325693 3 18260552199368474455
20645476 183 17313097549705124363
20645477 56 18262519182721431941
20711985 327 14908176460932776760
20871998 22 17976541933997460363
20871999 31 18187639202754175957
21061003 4 17275106141014129816
21119208 17 17967816028945500012
21499 59 15140682479629053712
22094290 60 18334576836682738308
22485316 2 18409728439862764886
22959321 105 18411425007805523148
23175994 123 17561086903601572120
23402539 116 16805323280267199740
23403322 49 18272091565454837574
23557571 272 18342461387743360380
23559900 14 18341045212919645002
2748010 2 18046327902721203965
53748568 43 17313095333164175273
573450 72 18041549253245552274

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
8.4
1.5
0.94
11.81
0.36
-0.31
2.07
2.14
-1.77
0.04
0.22
-0.15
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.141

> <PUBCHEM_SHAPE_VOLUME>
148.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042669: etilferine

Structure for CHEM042669: etilferine