16213731
 OpenBabel05082101102D

 39 41  0  0  1  0  0  0  0  0999 V2000
    4.5037   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3302   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.4169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6027   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.5580    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0037    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3274   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -1.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    1.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    0.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    1.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -2.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -1.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -0.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -2.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -2.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -0.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    2.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    2.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -1.9770    0.0000 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  4  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16213731

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
321

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAQAAAAAAAAAABgAYAACAAAAAGAAAAAAADwCAAAACAAAAAACAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>a</I><I>R</I>,4<I>R</I>,7<I>b</I><I>S</I>)-1,1,4,7-tetramethyl-1<I>a</I>,2,3,4,4<I>a</I>,5,6,7<I>b</I>-octahydrocyclopropa[e]azulene

>  <PUBCHEM_IUPAC_NAME>
(1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocycloprop[e]azulene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11?,12-,14-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
SPCXZDDGSGTVAW-VXYFJCLZSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(C2(C)C)C3=C(CCC13)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CCC13)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  16  6
3  17  6
6  12  3
7  14  6

$$$$
