ContaminantDB: Showing structure for CHEM024221: gamma-Fagarine

107936
  -OEChem-09042102423D

28 30  0     0  0  0  0  0  0999 V2000
   -1.8949   -2.4156    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    2.1988   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -1.4376    0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.4208    0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.9906   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.0261   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -0.2546    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -0.1813   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -1.3343    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.2609    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    2.1701   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -0.5906   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.9128    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.1304   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -1.9550   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    2.5719    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -2.1499   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    3.1354   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    0.0189   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.8794    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    3.0451   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -2.7057   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    3.6629    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.1568    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.2639    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -2.4187   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -3.0690   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -1.5544   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107936

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.01
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.36
4 -0.57
6 0.08
7 0.31
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 8 9 12 15 rings
6 4 5 6 7 8 9 rings
6 5 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001A5A000000001

> <PUBCHEM_MMFF94_ENERGY>
62.5793

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17191759621245759359
10967382 1 18049440636575469451
11578080 2 17273956095307668785
11680986 33 18341043039170509472
116883 192 18413107255821278175
12553582 1 18122905597033792071
13140716 1 18338510820825998200
14178342 30 18338221726783377128
14223421 5 18340204193176067672
14790565 3 17547587985185076660
15375462 6 18267304407590936878
15442244 35 18410573950981629978
15536298 74 18341613767288416386
16945 1 18266179611443255312
17804303 29 18339930290226505014
17990270 104 18410854369681313226
193761 8 18410292505895824813
19591789 44 17187291166686813975
20510252 161 18342174492406808113
20559304 39 18337951315552327512
20645477 70 18265325282624994343
20871999 31 18337686200296270110
21267235 1 18192437582650338859
21501502 16 18410014333923070572
23184049 29 18409161121473948794
2334 1 18409444786894555884
23366157 5 18113337514422167904
23419403 2 16394281852743697505
23463225 33 18191865836693182829
23558518 356 18334017193880443817
23559900 14 18340477946234161792
2748010 2 18337664239774765116
3312278 4 18119528984008340985
335352 9 18266176137009736205
34934 24 18123742325514314007
350125 39 18338242561611622865
394222 165 16812065725676440864
589210 1 18410293618403130812
7364860 26 18341613788968916202
74978 22 18338516335500682844
7832392 63 18266739091110528888
81228 2 18261110807210439577
8809292 202 18267024947069951902
9709674 26 18410574023954324142

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
5.54
3.11
0.68
0.67
0.52
-0.01
-1.56
-0.05
-0.48
-0.04
0.07
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.539

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024221: gamma-Fagarine

Structure for CHEM024221: gamma-Fagarine