/test.data/smiles/fullerenes-ccd1/c86cc1/No.16-Cs.test
Unknown | 87 lines | 87 code | 0 blank | 0 comment | 0 complexity | 0609ff2b157671f02ebd7628da7ea79d MD5 | raw file
Possible License(s): LGPL-3.0, Apache-2.0
1 86 2 C 1 -0.692350 -4.124340 -1.553410 2 2 3 15 3 C 2 -1.419290 -4.277000 -0.305180 2 1 4 6 4 C 3 0.698460 -4.125320 -1.549240 2 14 1 47 5 C 4 -0.732860 -4.367610 0.885820 2 2 10 48 6 C 5 -3.900760 -1.626630 0.486290 2 7 23 85 7 C 6 -2.603100 -3.450990 -0.378680 2 2 7 22 8 C 7 -3.064340 -2.721730 0.747350 2 8 5 6 9 C 8 -2.277120 -2.724940 1.977280 2 10 7 9 10 C 9 -2.275060 -1.530560 2.826860 2 84 8 11 11 C 10 -1.182090 -3.604680 2.039460 2 4 8 54 12 C 11 -1.175150 -1.317610 3.658290 2 9 53 65 13 C 12 0.735180 -2.215680 -3.119200 2 13 14 26 14 C 13 -0.717900 -2.214690 -3.123700 2 17 12 15 15 C 14 1.401930 -3.183600 -2.349130 2 12 3 33 16 C 15 -1.390130 -3.181880 -2.357690 2 1 13 22 17 C 16 -2.759870 -0.715050 -2.876400 2 24 17 19 18 C 17 -1.451900 -0.994040 -3.470730 2 16 13 18 19 C 18 -0.712900 0.073870 -3.975160 2 21 17 25 20 C 19 -3.203730 0.617790 -2.816440 2 16 20 81 21 C 20 -2.339950 1.700690 -3.190550 2 19 21 71 22 C 21 -1.136190 1.433800 -3.786970 2 20 18 31 23 C 22 -2.634290 -2.855910 -1.668460 2 6 15 24 24 C 23 -4.112330 -1.156850 -0.837630 2 5 24 80 25 C 24 -3.309630 -1.649550 -1.898990 2 23 16 22 26 C 25 0.737790 0.072890 -3.970670 2 26 28 18 27 C 26 1.472540 -0.995960 -3.461670 2 12 25 27 28 C 27 2.777260 -0.718660 -2.859300 2 30 26 32 29 C 28 1.161600 1.432340 -3.780070 2 25 29 31 30 C 29 2.362100 1.697650 -3.176300 2 28 30 41 31 C 30 3.222340 0.613590 -2.796850 2 29 27 34 32 C 31 0.012300 2.243610 -3.472890 2 43 21 28 33 C 32 3.320220 -1.653680 -1.878620 2 33 36 27 34 C 33 2.642350 -2.859260 -1.652260 2 14 32 46 35 C 34 4.051410 1.102930 -1.709410 2 35 37 30 36 C 35 4.481910 0.233910 -0.730680 2 38 34 36 37 C 36 4.117470 -1.162100 -0.812430 2 32 35 44 38 C 37 3.564410 2.427510 -1.342710 2 34 40 41 39 C 38 4.430660 0.626370 0.666610 2 55 35 39 40 C 39 4.009820 1.901060 1.015040 2 40 38 61 41 C 40 3.555340 2.821920 -0.022800 2 37 39 78 42 C 41 2.441650 2.747710 -2.184040 2 29 37 42 43 C 42 1.276560 3.361950 -1.681530 2 77 41 43 44 C 43 0.009590 3.118760 -2.372370 2 72 31 42 45 C 44 3.897710 -1.631590 0.510280 2 45 55 36 46 C 45 3.058510 -2.725710 0.766140 2 46 44 50 47 C 46 2.603100 -3.454420 -0.362790 2 47 45 33 48 C 47 1.417950 -4.279010 -0.296690 2 3 46 48 49 C 48 0.724270 -4.368550 0.890180 2 4 47 51 50 C 49 2.258220 -1.533420 2.840990 2 52 50 57 51 C 50 2.263980 -2.727870 1.991220 2 49 45 51 52 C 51 1.167500 -3.606230 2.046610 2 54 48 50 53 C 52 1.153550 -1.319060 3.665660 2 53 49 60 54 C 53 -0.011120 -2.151200 3.596370 2 11 52 54 55 C 54 -0.009400 -3.275720 2.802550 2 10 51 53 56 C 55 3.983580 -0.498750 1.424380 2 44 38 57 57 C 56 2.687900 0.973260 2.895490 2 61 57 59 58 C 57 3.094230 -0.368230 2.498850 2 56 49 55 59 C 58 0.702620 2.360070 3.474390 2 59 63 69 60 C 59 1.432410 1.158650 3.624750 2 56 58 60 61 C 60 0.697410 0.018390 3.998380 2 65 52 59 62 C 61 3.179190 2.073250 2.160160 2 39 56 67 63 C 62 -1.150140 3.374130 2.522250 2 63 66 68 64 C 63 -0.719580 2.361010 3.470100 2 58 62 64 65 C 64 -1.451290 1.160300 3.615870 2 63 65 83 66 C 65 -0.719650 0.019260 3.993860 2 11 60 64 67 C 66 -2.338530 3.229450 1.870970 2 62 86 74 68 C 67 2.332150 3.226410 1.885160 2 69 61 78 69 C 68 -0.002630 3.870430 1.813590 2 62 69 76 70 C 69 1.139960 3.372820 2.529160 2 58 67 68 71 C 70 -3.552340 2.432240 -1.364300 2 71 73 81 72 C 71 -2.424130 2.750940 -2.198820 2 20 70 72 73 C 72 -1.261260 3.363630 -1.689240 2 75 43 71 74 C 73 -3.550630 2.826630 -0.044340 2 70 74 82 75 C 74 -2.425610 3.560050 0.469690 2 73 75 66 76 C 75 -1.263060 3.790350 -0.296590 2 74 72 76 77 C 76 0.001710 3.974020 0.408510 2 68 75 77 78 C 77 1.270490 3.788620 -0.288860 2 78 42 76 79 C 78 2.428100 3.556730 0.484440 2 40 77 67 80 C 79 -4.432260 0.631890 0.639580 2 82 80 85 81 C 80 -4.475830 0.239590 -0.757920 2 81 23 79 82 C 81 -4.038670 1.108130 -1.733880 2 19 80 70 83 C 82 -4.012210 1.906090 0.990710 2 73 79 86 84 C 83 -2.702490 0.976520 2.878890 2 86 84 64 85 C 84 -3.107750 -0.364420 2.479650 2 85 9 83 86 C 85 -3.990880 -0.493780 1.399870 2 5 84 79 87 C 86 -3.188270 2.077190 2.140760 2 66 83 82