ContaminantDB: Showing structure for CHEM023591: Coriandrone E

131750935
  -OEChem-03252300263D

30 32  0     1  0  0  0  0  0999 V2000
   -2.8664   -0.6086    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    1.9749    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    1.8011   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -2.3295    0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -2.3567    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    1.6587    0.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9796    0.6827   -0.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5868    1.0336    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -0.3548    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    1.8421   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.9769    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -0.1775    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.1951   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -1.1964    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.4988   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.4100    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    0.8205   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.0971   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    2.5914   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    1.0455   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    2.9183   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.0621   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    1.4523   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762   -0.1927   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    2.3947    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -1.3573    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.1496   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -4.1564   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -2.8974   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -2.8809   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750935

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 0.08
13 0.14
14 0.63
16 -0.15
17 -0.01
18 0.28
2 -0.68
21 0.15
25 0.4
26 0.15
27 0.15
3 -0.28
4 -0.36
5 -0.57
6 0.42
7 0.28
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 3 12 13 16 17 rings
6 1 6 7 8 9 14 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
07DA5C1700000001

> <PUBCHEM_MMFF94_ENERGY>
54.3806

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409731737991284408
11132069 177 18335134298042631680
11578080 2 12541841728158108943
12138202 97 18040704879507036919
12491281 212 18338527351975908808
12553582 1 17401770722353536531
13140716 1 18336827584298079656
13380535 76 18408881806765645754
13583140 156 16660360385479540400
13897977 150 18408602539412479828
14250199 8 18124590882250444671
14614273 12 18259701216049616263
14617773 55 17843674470415996825
14790565 3 15234714213280782017
15309172 13 18338526321273181544
15490181 8 18339083683363335442
15852999 172 18189313754246285567
16945 1 18264210223014665808
17357779 13 17903060476570299847
18186145 218 18409452475171027948
193761 8 17833832673042443800
200 152 18201146733129355773
20510252 161 18198068177633107088
20645476 183 17459482211453614934
21160774 45 18122060072533951807
21501502 16 18197778803984659419
21524375 3 18407757049689265074
2334 1 18337676441924591488
23402539 116 18272642489636791756
23419403 2 15891306144360682660
23463225 33 18334010567231131256
23493267 7 17749381585493661568
23559900 14 18412265056696990140
238 59 17683478976175669885
25 1 18262788584602712573
2748010 2 18337113487591689900
335352 9 18192994807797041524
352729 6 18410858806250693730
353137 74 18409724054310811065
528886 8 18409724075785602120
7364860 26 18198062465411096454
7832392 63 17911525298263638296
81228 2 17474661132230425178
8809292 202 18187932844861760578

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
5.32
2.73
1.03
1.7
1.73
0.3
-1.84
0.85
0.33
-0.08
-0.92
-0.05
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.353

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023591: Coriandrone E

Structure for CHEM023591: Coriandrone E