Cycle Corrections File Format

Thermodynamic corrections for cyclic structures is one of the types of substructure thermodynamic corrections. The structure given in the cyclic correction is a generalized cycle, meaning there are unspecified atoms involved. When this generalized structure is found within a molecule, then the cyclic correction can be applied.

For example, the thermodynamic correction for a cyclopropane ring is given as:

1  60 1.cyclopropane ring                               1 0.0 1.0     1 1.0j73

l  cR2(#1)/cR2/cR2/1

  1  60 2  1  27.600 1  32.100 1 -3.05 -2.53 -2.10 -1.90 -1.77 -1.62 -1.52 0 j73

  1  60 3  0 0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0j7

The generalized cyclopropane ring structure is given in line 1a:

cR2(#1)/cR2/cR2/1

The thermodynamic correction is given in line 2:

27.600 1  32.100 1 -3.05 -2.53 -2.10 -1.90 -1.77 -1.62 -1.52

Cyclic Corrections

The standard cyclic corrections are given in the following file:

c ecriture lineaire version octobre 85 (modified October 2010)c corrections cycles et table 12c (cbf ajoutes)g 1 60 1.cyclopropane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/1 1 60 2 1 27.600 1 32.100 1 -3.05 -2.53 -2.10 -1.90 -1.77 -1.62 -1.52 0 j73 1 60 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 62 1.cyclopropene ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR//cR/1 1 62 2 1 53.700 1 33.600 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 62 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 63 1.cyclobutane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/1 1 63 2 1 26.200 1 29.800 1 -4.61 -3.89 -3.14 -2.64 -1.88 -1.38 -0.67 0 j73 1 63 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 64 1.cyclobutene ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR2/cR2/1 1 64 2 1 29.800 1 29.000 1 -2.53 -2.19 -1.89 -1.68 -1.48 -1.33 -1.22 0 j73 1 64 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 65 1.cyclopentane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/cR2/1 1 65 2 1 6.300 1 27.300 1 -6.50 -5.50 -4.50 -3.80 -2.80 -1.93 -0.37 0 j73 1 65 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 66 1.cyclopentene ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR//cR/cR2/cR2/1 1 66 2 1 5.900 1 25.800 1 -5.98 -5.35 -4.89 -4.14 -2.93 -2.26 -1.08 0 j73 1 66 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 67 1.cyclopentadiene ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR//cR/cR/1 1 67 2 1 6.000 1 28.000 5 -3.45 -2.83 -2.14 -1.65 -1.28 -1.04 0.00 0 j73 1 67 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 68 1.cyclohexane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/cR2/cR2/1 1 68 2 5 -0.360 1 18.800 1 -5.80 -4.10 -2.90 -1.30 1.10 2.20 3.30 0 j73 1 68 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 69 1.cyclohexene ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR//cR/cR2/1 1 69 2 1 1.400 1 21.500 1 -4.28 -3.04 -1.98 -1.43 -0.29 0.08 0.81 0 j73 1 69 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 70 1.cyclohexadiene 1,3 ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR//cR/cR2/cR2/cR2//1 1 70 2 1 4.800 5 24.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 70 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 71 1.cyclohexadiene 1,4 ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR//cR/cR2/cR//cR/1 1 71 2 1 0.500 5 25.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 71 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 72 1.cycloheptane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/cR2/cR2/cR2/1 1 72 2 1 6.400 1 15.900 5 -9.08 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 72 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 73 1.cycloheptene ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR//cR/cR2/cR2/cR2/cR2/1 1 73 2 1 5.400 5 15.100 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 73 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 74 1.cycloheptadiene 1,3 ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR//cR/cR2/cR2/cR2/1 1 74 2 1 6.600 5 19.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 74 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 75 1.cycloheptatriene 1,3,5 ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR//cR/cR//cR/cR2/1 1 75 2 1 4.700 1 23.700 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 75 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 76 1.cyclooctane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 1 76 2 1 9.900 1 16.500 5-10.55 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 76 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 78 1.trans-cyclooctene ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR2/cR2/cR2/cR2/cR2/cR2/1 1 78 2 1 15.300 5 15.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 78 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 79 1.cyclooctatriene 1,3,5 ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR//cR/cR//cR/cR2/cR2/1 1 79 2 1 8.900 5 21.100 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 79 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 80 1.cyclooctatetraene ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR//cR/cR//cR/cR//cR/1 1 80 2 1 17.100 5 27.600 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 80 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 81 1.cyclononane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 1 81 2 1 12.800 5 12.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 81 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 83 1.trans-cyclononene ring 1 0.0 1.0 1 1.0j73l cR(#1)//cR/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 1 83 2 1 12.800 5 11.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 83 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 84 1.cyclodecane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 1 84 2 1 12.600 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 84 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 85 1.cyclododecane ring 1 0.0 1.0 1 1.0j73l cR2(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 1 85 2 1 4.400 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 85 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 100 1.ethylene oxide ring 1 0.0 1.0 1 1.0j73l cR2(#1)/o/cR2/1 2 100 2 20 26.800 1 30.500 1 -2.00 -2.80 -3.00 -2.60 -2.30 -2.30 0.00 0 j73 2 100 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 101 1.propylene oxide ring 1 0.0 1.0 1 1.0j73l cR2(#1)/o/cR2/cR2/1 2 101 2 20 25.200 1 27.700 1 -4.60 -5.00 -4.20 -3.50 -2.60 0.20 0.00 0 j73 2 101 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 102 1.tetrahydrofuran ring 1 0.0 1.0 1 1.0j73l o(#1)/cR2/cR2/cR2/cR2/1 2 102 2 20 5.900 5 24.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 102 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 103 1.tetrahydropyran ring 1 0.0 1.0 1 1.0j73l cR2(#1)/o/cR2/cR2/cR2/cR2/1 2 103 2 20 0.500 5 18.800 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 103 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 104 1.1,3-dioxane ring 1 0.0 1.0 1 1.0j73l o(#1)/cR2/o/cR2/cR2/cR2/1 2 104 2 20 0.200 5 15.800 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 104 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 105 1.1,4-dioxane ring 1 0.0 1.0 1 1.0j73l o(#1)/cR2/cR2/o/cR2/cR2/1 2 105 2 20 3.300 5 15.800 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 105 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 106 1.1,3,5-trioxane ring 1 0.0 1.0 1 1.0j73l o(#1)/cR2/o/cR2/o/cR2/1 2 106 2 20 6.600 5 12.800 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 106 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 107 1.furan ring 1 0.0 1.0 1 1.0j73l o(#1)/cR//cR/cR//cR/1 2 107 2 20 -5.800 5 28.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 107 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 108 1.dihydropyran ring 1 0.0 1.0 1 1.0j73l o(#1)/cR//cR/cR2/cR2/cR2/1 2 108 2 20 1.200 5 20.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 108 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 109 1.cyclopentanone ring 1 0.0 1.0 1 1.0j73l co(#1)/cR2/cR2/cR2/cR2/1 2 109 2 20 5.200 5 24.600 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 109 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 110 1.cyclohexanone ring 1 0.0 1.0 1 1.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/1 2 110 2 20 2.200 5 15.900 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 110 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 111 1.succinic anhydride ring 1 0.0 1.0 1 1.0j73l o(#1)/co/cR2/cR2/co/1 2 111 2 20 4.500 5 30.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 111 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 112 1.glutaric anhydride ring 1 0.0 1.0 1 1.0j73l o(#1)/co/cR2/cR2/cR2/co/1 2 112 2 20 0.800 5 20.100 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 112 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 113 1.maleic anhydride ring 1 0.0 1.0 1 1.0j73l o(#1)/co/cR//cR/co/1 2 113 2 1 3.600 5 27.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 113 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 114 1.dihydrofuran ring 1 0.0 1.0 1 1.0j73l o(#1)/cR//cR/cR2/cR2/1 2 114 2 20 4.700 5 22.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 114 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 119 1.dioxolane ring 1 0.0 1.0 1 1.0j73l o(#1)/cR2/o/cR2/cR2/1 2 119 2 20 6.000 5 22.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 119 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 120 1.cyclobutanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/1 2 120 2 20 22.600 5 27.900 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 120 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 121 1.cycloheptanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/1 2 121 2 20 2.300 5 17.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 121 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 122 1.cyclooctanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 2 122 2 20 1.500 5 15.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 122 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 123 1.cyclononanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 2 123 2 20 4.700 5 13.900 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 123 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 124 1.cyclodecanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 2 124 2 20 3.600 5 11.900 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 124 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 125 1.cycloundecanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 2 125 2 20 4.400 5 9.500 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 125 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 126 1.cyclododecanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 2 126 2 20 3.000 5 6.700 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 126 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 127 1.cyclopentadecanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 2 127 2 20 2.100 5 1.900 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 127 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 128 1.cycloheptadecanone ring 1 0.0 0.0 0 0.0j73l co(#1)/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/cR2/1 2 128 2 20 1.100 5 -2.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 128 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 133 1.beta-propiolactone ring 1 0.0 0.0 0 0.0j73l co(#1)/o/cR2/cR2/1 2 133 2 20 23.900 5 27.900 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 133 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 134 1.malonic anhydride ring 1 0.0 0.0 0 0.0j73l o(#1)/co/cR2/co/1 2 134 2 20 22.000 5 27.900 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 134 3 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 3 100 1.ethyleneimine ring 1 0.0 1.0 1 1.0j73l nR(#1)/cR2/cR2/1 3 100 2 1 27.700 1 31.600 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 3 100 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 3 101 1.azetidine ring 1 0.0 1.0 1 1.0j73l nR(#1)/cR2/cR2/cR2/1 3 101 2 2 26.200 2 29.300 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 3 101 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 3 102 1.pyrrolidine ring 1 0.0 1.0 1 1.0j73l nR(#1)/cR2/cR2/cR2/cR2/1 3 102 2 1 6.800 1 26.700 1 -6.17 -5.58 -4.80 -4.00 -2.87 -2.17 0.00 0 j73 3 102 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 3 103 1.piperidine ring 1 0.0 1.0 1 1.0j73l nR(#1)/cR2/cR2/cR2/cR2/cR2/1 3 103 2 1 1.000 5 23.800 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 3 103 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 3 105 1.succinimide ring 1 0.0 1.0 1 1.0j73l nR(#1)/co/cR2/cR2/co/1 3 105 2 1 8.500 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 3 105 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 3 106 1.piperazine ring 1 0.0 1.0 1 1.0j73l nR(#1)/cR2/cR2/nR/cR2/cR2/1 3 106 2 7 3.100 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 3 106 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j73 5 100 1.ethylene sulfide ring 1 0.0 1.0 1 1.0j73l s(#1)/cR2/cR2/1 5 100 2 5 17.700 1 29.470 1 -2.85 -2.59 -2.66 -3.02 -4.32 -5.82 0.00 0 j73 5 100 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 101 1.thietane ring 1 0.0 1.0 1 1.0j73l s(#1)/cR2/cR2/cR2/1 5 101 2 1 19.370 1 27.180 1 -4.59 -4.18 -3.91 -3.91 -4.60 -5.70 0.00 0 j73 5 101 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 102 1.thiolane ring 1 0.0 1.0 1 1.0j73l s(#1)/cR2/cR2/cR2/cR2/1 5 102 2 1 1.730 1 23.560 1 -4.90 -4.67 -3.68 -3.66 -4.41 -5.57 0.00 0 j73 5 102 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 103 1.thiane (thiacyclohexane) ring 1 0.0 1.0 1 1.0j73l s(#1)/cR2/cR2/cR2/cR2/cR2/1 5 103 2 5 -0.620 1 17.460 1 -6.22 -4.26 -2.24 -0.69 0.86 1.29 0.00 0 j73 5 103 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 104 1.thiepane (thiacycloheptane) ring 1 0.0 1.0 1 1.0j73l s(#1)/cR2/cR2/cR2/cR2/cR2/cR2/1 5 104 2 1 3.890 5 17.300 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 104 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 105 1.3-thiolene ring 1 0.0 1.0 1 1.0j73l s(#1)/cR2/cR//cR/cR2/1 5 105 2 1 5.070 5 25.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 105 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 106 1.2-thiolene ring 1 0.0 1.0 1 1.0j73l s(#1)/cR//cR/cR2/cR2/1 5 106 2 1 5.070 5 25.400 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 106 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 107 1.1,2-dihydrothiophene 1,1-dioxide ring 1 0.0 1.0 1 1.0j73l 'so2'(#1)/cR2/cR//cR/cR2/1 5 107 2 1 5.740 5 20.500 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 107 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 108 1.thiophene ring 1 0.0 1.0 1 1.0j73l s(#1)/cR//cR/cR//cR/1 5 108 2 1 -16.300 1 23.560 1 -4.90 -4.67 -3.68 -3.66 -4.41 -5.57 0.00 0 j73 5 108 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7