Showing structure for FDB011212 (5-Isosylveterpinolene)

11040762
  -OEChem-09042105143D

26 26  0     0  0  0  0  0  0999 V2000
   -0.6530    0.0451    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    1.4827    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.9452    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    1.8855   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.4392   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.8373   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.3259   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.4493   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    0.6688   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -1.7597   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.1950    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.5855    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -1.8914    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -1.1628    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    2.8142    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    2.0976   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1554   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -1.0130   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.2686   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.8650    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.4513   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    0.1936   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    1.1233    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.9412   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.0068   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -2.4656    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11040762

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.14
17 0.15
2 0.14
3 0.28
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 7 9 10 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00A877FA00000002

> <PUBCHEM_MMFF94_ENERGY>
10.7403

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18048876595969335007
12932764 1 17986961932278282401
14128692 85 18412546530639583038
16945 1 18340773628366452192
18185500 45 18337111172393301370
18511873 20 18337391535179139133
19973954 147 18263645220140600149
207724 885 18339366262405071577
21040471 1 17975977883994419008
23552423 10 18335421330427253455
241688 4 18264491698133860048
2748010 2 18410011082442696094
29004967 10 18342458187633430888
5084963 1 18196374938300299121
63268167 104 18409173220238683160
9939556 21 18411138052070702175

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.07
1.95
0.73
0.61
0.14
-0.02
-1.29
0.61
-0.24
0.1
0
0.04
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.905

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI