Showing structure for FDB029655 (7,7-dimethyl-3-methylene-bicyclo[4.1.0]heptane)

11129
  -OEChem-10012103333D

26 27  0     1  0  0  0  0  0999 V2000
   -1.4861    0.2164    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.0846   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6410    0.1576   -1.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2965   -1.6226    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    0.8216   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    0.9877    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    0.3117   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.1913    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.2994   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.1040    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -1.8737   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    0.2072   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -2.7190    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.3636    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.9061   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.6483   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.0628    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.7740    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.7941    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.2303   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.1073    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.3569   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -1.6875   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -1.5215    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.1764    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.7079    1.2475 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11129

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 -0.3
11 0.1
12 0.1
2 -0.19
25 0.15
26 0.15
3 -0.19
4 0.09
5 0.23
6 0.09
7 0.09
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
7 1 2 3 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002B7900000002

> <PUBCHEM_MMFF94_ENERGY>
26.0484

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17312828173313455531
12423570 1 16964009092790930839
13024252 1 13769020863253764864
15557651 10 15267335206509810275
15775835 57 18200324233606629065
16945 1 18262236737007772055
20653085 51 16844751818510128000
21040471 1 18261401095254183366
21922407 69 18059563659743822123
23235685 24 18335136535620249060
2748010 2 17824812356693694310
29004967 10 17530970159045660557
369184 2 18271520991601831400
5084963 1 18335996276134609887

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.2
1.45
1.12
0.46
0.43
-0.01
-0.85
0.34
-0.46
0.25
0.09
-0.27
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.003

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI