Showing structure for FDB003844 (cis-Ligustilide)

158018
  -OEChem-03252318283D

30 32  0     1  0  0  0  0  0999 V2000
    0.6530    1.1809    1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    2.9212    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.6688   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3344   -0.8954   -0.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6619   -0.2621    1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7195    0.6009   -0.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0763   -1.8571   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -0.0200   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -2.2832    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    1.7255    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.4783    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    0.7159   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.2200   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.5403   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -0.8176    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    0.7203   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.6680    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -2.2607   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    0.8237   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -0.6046   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -2.8164    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -2.8651   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -2.2899    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.3426    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -2.3042    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    1.6010   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -0.0691   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    1.2205    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.2565    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    1.1022   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158018

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
5
11
4
10
6
9
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.66
11 0.14
12 -0.29
13 -0.29
15 0.1
2 -0.57
26 0.15
27 0.15
3 -0.19
4 -0.19
5 0.05
6 0.29
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0002694200000001

> <PUBCHEM_MMFF94_ENERGY>
26.6824

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.436

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17258220666115906825
12423570 1 17478033321407269770
12897270 3 18410297990864324766
13024252 1 17531260481918745094
14614273 12 18187640288974713468
15001771 113 18121223073681415190
161256 15 18047472515415348983
16945 1 18336272296513384620
193761 8 18050569534501385982
20588541 1 18408604798660443903
21501502 16 18196936569630136746
22344851 341 17968090872287347706
22802520 49 18056775238215956726
2334 1 17689714589968557501
23402539 116 18341040887544693430
23419403 2 16171362325600537970
23552423 10 18117839893461441162
23559900 14 18125148352395776074
2748010 2 17614840047351504423
353137 74 18336548213960858100
5084963 1 17315369020036411350
528886 8 18411698828649404210
53812653 166 18341048613768910987
7364860 26 17981328112107449609

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.9
2.34
0.92
0.45
0.53
0.07
-0.64
-0.51
-0.06
0.18
0.11
0.09
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.835

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI