5937114
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    4.9375    2.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.1285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7395    1.6285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6056    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    2.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    3.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156   -1.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -2.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -3.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -3.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -0.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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>
5937114

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
198

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAIAAAAABACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQACAAAEwAAIAAOAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-1,3,3a,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[c]furan

>  <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-1,3,3a,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[c]furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-1,3,3<I>a</I>,6,7,8,9,10,11,12,13,13<I>a</I>-dodecahydrocyclododeca[c]furan

>  <PUBCHEM_IUPAC_NAME>
(4Z)-1,3,3a,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[c]furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-1,3,3a,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[c]furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-1,3,3a,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[c]furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O/c1-2-4-6-8-10-14-12-15-11-13(14)9-7-5-3-1/h7,9,13-14H,1-6,8,10-12H2/b9-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
QQPBNXSJUXIDLT-CLFYSBASSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
208.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCC2COCC2C=CCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCC2COCC2/C=C\CCC1

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
2  4  3
3  6  3

$$$$
