pre0111 46 atoms 46 bonds 74 angles 92 dihedrals 16 impropers Coords 1 10.197275654 9.034500781 11.393336893 # c2 2 11.291973002 9.198379980 11.399550374 # h 3 9.922251862 8.780492237 12.434627265 # h 4 9.871156188 7.849346099 10.483214664 # c 5 11.530006998 12.648442537 10.433652240 # c2 6 11.744370619 13.719076219 10.260141560 # h 7 11.009854355 12.323624970 9.515635296 # h 8 10.647015923 12.473871915 11.654671190 # c= 9 9.771621949 11.472172374 11.846587193 # c= 10 9.203705441 11.461808962 12.787960930 # h 11 9.468807525 10.307572410 10.936761345 # c2 12 9.722536663 10.541243152 9.886514401 # h 13 8.373831582 10.139319685 10.933999261 # h 14 10.779081970 13.503389793 12.766491847 # c3 15 11.521357447 14.288097047 12.534813277 # h 16 11.096113864 13.031635686 13.714875415 # h 17 9.816172969 14.015694410 12.953247076 # h 18 12.855745229 11.891789118 10.569128797 # c 19 8.879848764 14.973338389 10.073595454 # o 20 9.321646509 15.848390661 10.788559383 # o 21 7.138567254 14.725037145 11.563966265 # o' 22 11.000969526 16.174816858 9.243632489 # o' 23 7.211175352 13.156008668 9.775645874 # cp 24 11.152052468 17.471320874 11.232371496 # cp 25 6.081760906 12.439958004 10.218419523 # cp 26 12.335000053 18.127524155 10.839131340 # cp 27 7.857115394 12.722036391 8.601814652 # cp 28 10.604090881 17.783457482 12.491374386 # cp 29 5.621964997 11.324023010 9.516793567 # cp 30 12.947453118 19.061426941 11.677118583 # cp 31 7.394683212 11.605517728 7.901857628 # cp 32 11.219712061 18.717671732 13.327994839 # cp 33 6.279906982 10.909546527 8.361541648 # cp 34 12.388683188 19.353505633 12.918781338 # cp 35 7.730593564 14.348292891 10.541542993 # c' 36 10.487881395 16.453483836 10.337397952 # c' 37 5.560856689 12.743527132 11.119760256 # h 38 12.786455731 17.912985398 9.876666580 # h 39 8.732016860 13.240023715 8.225386837 # h 40 9.695369212 17.303644740 12.837705918 # h 41 4.754302520 10.782213605 9.874497329 # h 42 13.857063574 19.556708028 11.358627934 # h 43 7.906996705 11.282233640 7.003217083 # h 44 10.785061049 18.945055309 14.294568347 # h 45 5.922709070 10.042813681 7.818536441 # 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 11 9 10 19 5 13 11 9 20 5 12 11 9 21 12 1 11 9 22 3 13 11 12 23 4 1 11 13 24 4 1 11 12 25 13 15 14 8 26 14 15 14 17 27 14 15 14 16 28 13 17 14 8 29 13 16 14 8 30 14 17 14 16 31 15 20 19 35 32 15 19 20 36 33 16 25 23 27 34 17 25 23 35 35 17 27 23 35 36 16 26 24 28 37 17 26 24 36 38 17 28 24 36 39 16 23 25 29 40 18 37 25 23 41 18 37 25 29 42 16 24 26 30 43 18 38 26 24 44 18 38 26 30 45 16 23 27 31 46 18 39 27 23 47 18 39 27 31 48 16 24 28 32 49 18 40 28 24 50 18 40 28 32 51 16 25 29 33 52 18 41 29 25 53 18 41 29 33 54 16 26 30 34 55 18 42 30 26 56 18 42 30 34 57 16 27 31 33 58 18 43 31 27 59 18 43 31 33 60 16 28 32 34 61 18 44 32 28 62 18 44 32 34 63 16 29 33 31 64 18 45 33 29 65 18 45 33 31 66 16 30 34 32 67 18 46 34 30 68 18 46 34 32 69 19 19 35 21 70 20 19 35 23 71 21 21 35 23 72 19 20 36 22 73 20 20 36 24 74 21 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 11 9 8 14 25 14 10 9 8 14 26 6 13 11 9 8 27 6 12 11 9 8 28 15 1 11 9 8 29 16 13 11 9 10 30 16 12 11 9 10 31 17 1 11 9 10 32 18 35 19 20 36 33 19 20 19 35 21 34 20 20 19 35 23 35 19 19 20 36 22 36 20 19 20 36 24 37 21 27 23 25 29 38 22 37 25 23 27 39 23 29 25 23 35 40 24 37 25 23 35 41 21 25 23 27 31 42 22 39 27 23 25 43 23 31 27 23 35 44 24 39 27 23 35 45 25 25 23 35 19 46 26 25 23 35 21 47 25 27 23 35 19 48 26 27 23 35 21 49 21 28 24 26 30 50 22 38 26 24 28 51 23 30 26 24 36 52 24 38 26 24 36 53 21 26 24 28 32 54 22 40 28 24 26 55 23 32 28 24 36 56 24 40 28 24 36 57 25 26 24 36 20 58 26 26 24 36 22 59 25 28 24 36 20 60 26 28 24 36 22 61 21 23 25 29 33 62 22 41 29 25 23 63 22 37 25 29 33 64 27 37 25 29 41 65 21 24 26 30 34 66 22 42 30 26 24 67 22 38 26 30 34 68 27 38 26 30 42 69 21 23 27 31 33 70 22 43 31 27 23 71 22 39 27 31 33 72 27 39 27 31 43 73 21 24 28 32 34 74 22 44 32 28 24 75 22 40 28 32 34 76 27 40 28 32 44 77 21 25 29 33 31 78 22 45 33 29 25 79 22 41 29 33 31 80 27 41 29 33 45 81 21 26 30 34 32 82 22 46 34 30 26 83 22 42 30 34 32 84 27 42 30 34 46 85 21 27 31 33 29 86 22 45 33 31 27 87 22 43 31 33 29 88 27 43 31 33 45 89 21 28 32 34 30 90 22 46 34 32 28 91 22 44 32 34 30 92 27 44 32 34 46 Impropers 1 1 5 8 9 14 2 2 10 9 11 8 3 3 25 23 27 35 4 3 26 24 28 36 5 4 37 25 29 23 6 4 38 26 30 24 7 4 39 27 31 23 8 4 40 28 32 24 9 4 41 29 33 25 10 4 42 30 34 26 11 4 43 31 33 27 12 4 44 32 34 28 13 4 45 33 31 29 14 4 46 34 32 30 15 5 23 35 19 21 16 5 24 36 20 22