post011 46 atoms 46 bonds 76 angles 97 dihedrals 15 impropers Coords 1 11.155227278 9.180218750 12.624174085 # c2 2 12.162040266 9.609887263 12.788399118 # h 3 10.631200742 9.254183967 13.595960791 # h 4 11.293898674 7.706830991 12.237952965 # c 5 12.139484856 12.423621746 10.557941644 # c2 6 12.228397290 13.377914304 10.006820520 # h 7 11.965407966 11.670353243 9.769840044 # h 8 10.976838837 12.477560738 11.530762407 # c= 9 10.247787979 11.422514784 11.933144331 # c= 10 9.438946394 11.604552937 12.655265148 # h 11 10.405230833 9.973658891 11.543527755 # c2 12 10.914873070 9.872773402 10.567778789 # h 13 9.397819781 9.541226060 11.384110877 # h 14 10.620030331 13.833647801 12.120007042 # c3 15 11.268203078 14.645518735 11.744306371 # h 16 10.715505501 13.830416797 13.221536253 # h 17 9.577866652 14.113993414 11.875408419 # h 18 13.467871767 12.132003704 11.264204543 # c 19 9.107939086 12.073874349 10.778525220 # o 20 9.321646509 15.848390661 10.788559383 # o 21 8.215823312 14.163173883 10.386253799 # o' 22 11.000969526 16.174816858 9.243632489 # o' 23 7.318174468 12.385435374 9.082764456 # cp 24 11.152052468 17.471320874 11.232371496 # cp 25 6.384568774 13.204133251 8.417581593 # cp 26 12.335000053 18.127524155 10.839131340 # cp 27 7.352437316 11.015199853 8.759142935 # cp 28 10.604090881 17.783457482 12.491374386 # cp 29 5.510372931 12.668305615 7.470125766 # cp 30 12.947453118 19.061426941 11.677118583 # cp 31 6.476883197 10.482061750 7.810688388 # cp 32 11.219712061 18.717671732 13.327994839 # cp 33 5.558298640 11.309269584 7.170109770 # cp 34 12.388683188 19.353505633 12.918781338 # cp 35 8.249907680 12.951036844 10.126748912 # c' 36 10.487881395 16.453483836 10.337397952 # c' 37 6.327733526 14.263256646 8.643275905 # h 38 12.786455731 17.912985398 9.876666580 # h 39 8.051793752 10.346365347 9.248042028 # h 40 9.695369212 17.303644740 12.837705918 # h 41 4.795329940 13.312052996 6.971477174 # h 42 13.857063574 19.556708028 11.358627934 # h 43 6.513394647 9.424298446 7.577587010 # h 44 10.785061049 18.945055309 14.294568347 # h 45 4.878692741 10.894502509 6.435416007 # h 46 12.865429243 20.077983803 13.568349297 # h Types 1 c2 2 h 3 h 4 c 5 c2 6 h 7 h 8 c= 9 c= 10 h 11 c2 12 h 13 h 14 c3 15 h 16 h 17 h 18 c 19 o 20 o 21 o' 22 o' 23 cp 24 cp 25 cp 26 cp 27 cp 28 cp 29 cp 30 cp 31 cp 32 cp 33 cp 34 cp 35 c' 36 c' 37 h 38 h 39 h 40 h 41 h 42 h 43 h 44 h 45 h 46 h Charges 1 -0.200000 2 0.100000 3 0.100000 4 0.000000 5 -0.100000 6 0.100000 7 0.100000 8 -0.200000 9 -0.200000 10 0.100000 11 -0.100000 12 0.100000 13 0.100000 14 -0.200000 15 0.100000 16 0.100000 17 0.100000 18 0.000000 19 -0.030000 20 -0.030000 21 -0.380000 22 -0.380000 23 0.179200 24 0.179200 25 -0.100000 26 -0.100000 27 -0.100000 28 -0.100000 29 -0.100000 30 -0.100000 31 -0.100000 32 -0.100000 33 -0.100000 34 -0.100000 35 0.230800 36 0.230800 37 0.100000 38 0.100000 39 0.100000 40 0.100000 41 0.100000 42 0.100000 43 0.100000 44 0.100000 45 0.100000 46 0.100000 Molecules 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 33 1 34 1 35 1 36 1 37 1 38 1 39 1 40 1 41 1 42 1 43 1 44 1 45 1 46 1 Bonds 1 1 1 4 2 2 1 3 3 2 1 2 4 3 1 11 5 4 5 8 6 2 5 7 7 2 5 6 8 1 5 18 9 5 8 14 10 6 8 9 11 4 11 9 12 7 10 9 13 8 9 19 14 2 11 13 15 2 11 12 16 9 15 14 17 9 17 14 18 9 16 14 19 10 19 35 20 10 20 36 21 11 21 35 22 11 22 36 23 12 23 25 24 12 23 27 25 13 23 35 26 12 24 26 27 12 24 28 28 13 24 36 29 12 25 29 30 14 37 25 31 12 26 30 32 14 38 26 33 12 27 31 34 14 39 27 35 12 28 32 36 14 40 28 37 12 29 33 38 14 41 29 39 12 30 34 40 14 42 30 41 12 31 33 42 14 43 31 43 12 32 34 44 14 44 32 45 14 45 33 46 14 46 34 Angles 1 1 3 1 4 2 1 2 1 4 3 2 11 1 4 4 3 3 1 2 5 4 11 1 3 6 4 11 1 2 7 5 7 5 8 8 5 6 5 8 9 6 18 5 8 10 3 7 5 6 11 1 7 5 18 12 1 6 5 18 13 7 5 8 14 14 8 5 8 9 15 9 9 8 14 16 8 11 9 8 17 10 10 9 8 18 11 8 9 19 19 12 11 9 10 20 13 11 9 19 21 14 10 9 19 22 5 13 11 9 23 5 12 11 9 24 15 1 11 9 25 3 13 11 12 26 4 1 11 13 27 4 1 11 12 28 16 15 14 8 29 17 15 14 17 30 17 15 14 16 31 16 17 14 8 32 16 16 14 8 33 17 17 14 16 34 18 9 19 35 35 19 25 23 27 36 20 25 23 35 37 20 27 23 35 38 19 26 24 28 39 20 26 24 36 40 20 28 24 36 41 19 23 25 29 42 21 37 25 23 43 21 37 25 29 44 19 24 26 30 45 21 38 26 24 46 21 38 26 30 47 19 23 27 31 48 21 39 27 23 49 21 39 27 31 50 19 24 28 32 51 21 40 28 24 52 21 40 28 32 53 19 25 29 33 54 21 41 29 25 55 21 41 29 33 56 19 26 30 34 57 21 42 30 26 58 21 42 30 34 59 19 27 31 33 60 21 43 31 27 61 21 43 31 33 62 19 28 32 34 63 21 44 32 28 64 21 44 32 34 65 19 29 33 31 66 21 45 33 29 67 21 45 33 31 68 19 30 34 32 69 21 46 34 30 70 21 46 34 32 71 22 19 35 21 72 23 19 35 23 73 24 21 35 23 74 22 20 36 22 75 23 20 36 24 76 24 22 36 24 Dihedrals 1 1 4 1 11 9 2 2 13 11 1 4 3 2 12 11 1 4 4 3 3 1 11 9 5 4 3 1 11 13 6 4 3 1 11 12 7 3 2 1 11 9 8 4 2 1 11 13 9 4 2 1 11 12 10 5 7 5 8 14 11 6 7 5 8 9 12 5 6 5 8 14 13 6 6 5 8 9 14 7 18 5 8 14 15 8 18 5 8 9 16 9 5 8 14 15 17 9 5 8 14 17 18 9 5 8 14 16 19 10 9 8 14 15 20 10 9 8 14 17 21 10 9 8 14 16 22 11 5 8 9 11 23 12 5 8 9 10 24 13 5 8 9 19 25 14 11 9 8 14 26 15 10 9 8 14 27 16 14 8 9 19 28 6 13 11 9 8 29 6 12 11 9 8 30 17 1 11 9 8 31 18 13 11 9 10 32 18 12 11 9 10 33 19 1 11 9 10 34 20 13 11 9 19 35 20 12 11 9 19 36 21 1 11 9 19 37 22 8 9 19 35 38 23 11 9 19 35 39 24 10 9 19 35 40 25 9 19 35 21 41 26 9 19 35 23 42 27 27 23 25 29 43 28 37 25 23 27 44 29 29 25 23 35 45 30 37 25 23 35 46 27 25 23 27 31 47 28 39 27 23 25 48 29 31 27 23 35 49 30 39 27 23 35 50 31 25 23 35 19 51 32 25 23 35 21 52 31 27 23 35 19 53 32 27 23 35 21 54 27 28 24 26 30 55 28 38 26 24 28 56 29 30 26 24 36 57 30 38 26 24 36 58 27 26 24 28 32 59 28 40 28 24 26 60 29 32 28 24 36 61 30 40 28 24 36 62 31 26 24 36 20 63 32 26 24 36 22 64 31 28 24 36 20 65 32 28 24 36 22 66 27 23 25 29 33 67 28 41 29 25 23 68 28 37 25 29 33 69 33 37 25 29 41 70 27 24 26 30 34 71 28 42 30 26 24 72 28 38 26 30 34 73 33 38 26 30 42 74 27 23 27 31 33 75 28 43 31 27 23 76 28 39 27 31 33 77 33 39 27 31 43 78 27 24 28 32 34 79 28 44 32 28 24 80 28 40 28 32 34 81 33 40 28 32 44 82 27 25 29 33 31 83 28 45 33 29 25 84 28 41 29 33 31 85 33 41 29 33 45 86 27 26 30 34 32 87 28 46 34 30 26 88 28 42 30 34 32 89 33 42 30 34 46 90 27 27 31 33 29 91 28 45 33 31 27 92 28 43 31 33 29 93 33 43 31 33 45 94 27 28 32 34 30 95 28 46 34 32 28 96 28 44 32 34 30 97 33 44 32 34 46 Impropers 1 1 5 8 9 14 2 2 25 23 27 35 3 2 26 24 28 36 4 3 37 25 29 23 5 3 38 26 30 24 6 3 39 27 31 23 7 3 40 28 32 24 8 3 41 29 33 25 9 3 42 30 34 26 10 3 43 31 33 27 11 3 44 32 34 28 12 3 45 33 31 29 13 3 46 34 32 30 14 4 23 35 19 21 15 4 24 36 20 22