@MOLECULE aristomanoside 88 91 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -8.7634 -0.0036 -0.2196 C.3 1 UNL1 0.2527 2 C 8.7342 0.0500 0.2203 C.3 1 UNL1 0.2515 3 C -10.2248 0.3684 -0.5466 C.3 1 UNL1 0.0334 4 C 10.1934 0.5115 0.4138 C.3 1 UNL1 0.0334 5 C -11.1858 -0.2796 0.4619 C.3 1 UNL1 0.0722 6 C 11.0653 0.0607 -0.7685 C.3 1 UNL1 0.0724 7 C -10.8729 -1.7791 0.6338 C.3 1 UNL1 0.0731 8 C 10.8429 -1.4335 -1.0761 C.3 1 UNL1 0.0735 9 C -9.3749 -1.9815 0.9379 C.3 1 UNL1 0.0467 10 C 9.3370 -1.7208 -1.2389 C.3 1 UNL1 0.0469 11 C -5.8384 -0.5211 -1.3692 C.ar 1 UNL1 -0.1319 12 C 6.1239 -1.0250 1.6826 C.ar 1 UNL1 -0.1155 13 C -4.8845 2.0799 -0.8693 C.ar 1 UNL1 -0.2717 14 C 4.6952 1.3845 1.4203 C.ar 1 UNL1 -0.2975 15 C -4.4666 -0.2811 -1.2815 C.ar 1 UNL1 -0.1881 16 C 4.7307 -1.0239 1.7426 C.ar 1 UNL1 -0.2286 17 C -8.9886 -3.4668 0.8936 C.3 1 UNL1 -0.0126 18 C 9.0550 -3.2258 -1.3447 C.3 1 UNL1 -0.0119 19 C 2.5272 0.1532 1.6118 C.3 1 UNL1 -0.3235 20 C 2.0314 0.0309 0.1527 C.3 1 UNL1 -0.0503 21 C -6.8435 4.0778 -0.4383 C.3 1 UNL1 -0.2019 22 C 6.2328 3.7112 0.9304 C.3 1 UNL1 -0.2027 23 H -9.6406 2.2451 -0.7800 H 1 UNL1 0.3441 24 H 9.5052 2.2935 0.9301 H 1 UNL1 0.3435 25 H -12.7463 0.6656 -0.2972 H 1 UNL1 0.3399 26 H 12.6360 1.0512 -0.0928 H 1 UNL1 0.3398 27 H -12.4998 -2.0642 1.7098 H 1 UNL1 0.3385 28 H 12.3523 -1.4675 -2.3426 H 1 UNL1 0.3383 29 H -7.0652 -3.0520 0.8140 H 1 UNL1 0.3211 30 H 7.1278 -2.9698 -1.0251 H 1 UNL1 0.3223 31 H 0.2463 -1.0795 0.4130 H 1 UNL1 0.3077 32 C -6.7202 0.5359 -1.2045 C.ar 1 UNL1 0.0935 33 C 6.7917 0.1749 1.4884 C.ar 1 UNL1 0.0745 34 C -6.2516 1.8423 -0.9488 C.ar 1 UNL1 0.1892 35 C 6.0852 1.3879 1.3612 C.ar 1 UNL1 0.2014 36 C -3.9958 1.0088 -1.0330 C.ar 1 UNL1 0.0235 37 C 4.0235 0.1710 1.6043 C.ar 1 UNL1 0.0703 38 O 0.1687 1.9372 -0.5503 O.2 1 UNL1 -0.5392 39 O -10.3943 1.7596 -0.3700 O.3 1 UNL1 -0.5638 40 O 10.2363 1.9233 0.3825 O.3 1 UNL1 -0.5635 41 O -12.5032 -0.2543 -0.0484 O.3 1 UNL1 -0.5637 42 O 12.4312 0.1457 -0.4163 O.3 1 UNL1 -0.5651 43 O -11.5398 -2.2734 1.7747 O.3 1 UNL1 -0.5506 44 O 11.4089 -1.7489 -2.3291 O.3 1 UNL1 -0.5510 45 O -7.6606 -3.6288 1.3402 O.3 1 UNL1 -0.5389 46 O 7.6993 -3.4353 -1.6736 O.3 1 UNL1 -0.5406 47 C -0.2680 0.8435 -0.2430 C.2 1 UNL1 0.5877 48 O -8.0675 0.3482 -1.4003 O.3 1 UNL1 -0.3356 49 O 8.1675 0.2041 1.5072 O.3 1 UNL1 -0.3364 50 O -7.2391 2.7646 -0.8165 O.3 1 UNL1 -0.3122 51 O 6.8835 2.4722 1.1861 O.3 1 UNL1 -0.3114 52 C -2.5583 1.2741 -0.9537 C.2 1 UNL1 -0.0497 53 C -1.7106 0.5059 -0.2580 C.2 1 UNL1 -0.2935 54 O -8.6069 -1.4074 -0.1086 O.3 1 UNL1 -0.4573 55 O 8.6688 -1.3407 -0.0464 O.3 1 UNL1 -0.4588 56 N 0.5854 -0.1851 0.1096 N.am 1 UNL1 -0.6045 57 H -8.3533 0.4983 0.6791 H 1 UNL1 0.1332 58 H 8.1745 0.6121 -0.5540 H 1 UNL1 0.1339 59 H -10.4877 0.1107 -1.5986 H 1 UNL1 0.1675 60 H 10.6057 0.1676 1.3904 H 1 UNL1 0.1667 61 H -11.1804 0.2619 1.4359 H 1 UNL1 0.1532 62 H 10.8981 0.7000 -1.6658 H 1 UNL1 0.1530 63 H -11.2078 -2.3576 -0.2562 H 1 UNL1 0.1513 64 H 11.3153 -2.0734 -0.2979 H 1 UNL1 0.1505 65 H -9.0894 -1.5247 1.9115 H 1 UNL1 0.1519 66 H 8.9068 -1.1741 -2.1073 H 1 UNL1 0.1515 67 H -6.2300 -1.5203 -1.5668 H 1 UNL1 0.1791 68 H 6.6979 -1.9476 1.7791 H 1 UNL1 0.1764 69 H -9.5899 -4.0574 1.6134 H 1 UNL1 0.1635 70 H -9.0827 -3.8891 -0.1230 H 1 UNL1 0.1312 71 H -4.4960 3.0774 -0.6822 H 1 UNL1 0.1732 72 H 9.6114 -3.6786 -2.1892 H 1 UNL1 0.1629 73 H 9.2852 -3.7570 -0.4037 H 1 UNL1 0.1306 74 H 4.1261 2.3043 1.3211 H 1 UNL1 0.1734 75 H -3.7648 -1.1022 -1.4183 H 1 UNL1 0.1665 76 H 4.1989 -1.9601 1.8939 H 1 UNL1 0.1615 77 H -2.2036 2.1585 -1.5016 H 1 UNL1 0.1795 78 H 2.1109 1.0720 2.0732 H 1 UNL1 0.1651 79 H 2.1363 -0.6809 2.2260 H 1 UNL1 0.1542 80 H -2.0309 -0.3612 0.3125 H 1 UNL1 0.1681 81 H 2.2945 0.9575 -0.4146 H 1 UNL1 0.1728 82 H 2.5410 -0.8171 -0.3594 H 1 UNL1 0.1430 83 H -6.3346 4.0724 0.5307 H 1 UNL1 0.1382 84 H -6.2247 4.5362 -1.2168 H 1 UNL1 0.1407 85 H -7.8098 4.5963 -0.3628 H 1 UNL1 0.1553 86 H 5.6245 3.6567 0.0220 H 1 UNL1 0.1403 87 H 5.6376 4.0224 1.7951 H 1 UNL1 0.1396 88 H 7.0831 4.3917 0.7856 H 1 UNL1 0.1528 @BOND 1 28 44 1 2 44 8 1 3 72 18 1 4 66 10 1 5 46 18 1 6 46 30 1 7 62 6 1 8 59 3 1 9 67 11 1 10 77 52 1 11 75 15 1 12 48 32 1 13 48 1 1 14 11 15 ar 15 11 32 ar 16 18 10 1 17 18 73 1 18 15 36 ar 19 10 8 1 20 10 55 1 21 84 21 1 22 32 34 ar 23 8 6 1 24 8 64 1 25 36 52 1 26 36 13 ar 27 52 53 2 28 34 13 ar 29 34 50 1 30 13 71 1 31 50 21 1 32 23 39 1 33 6 42 1 34 6 4 1 35 58 2 1 36 38 47 2 37 3 39 1 38 3 1 1 39 3 5 1 40 21 85 1 41 21 83 1 42 42 26 1 43 81 20 1 44 82 20 1 45 25 41 1 46 53 47 1 47 53 80 1 48 63 7 1 49 47 56 am 50 1 54 1 51 1 57 1 52 70 17 1 53 54 9 1 54 41 5 1 55 55 2 1 56 86 22 1 57 56 20 1 58 56 31 1 59 20 19 1 60 2 4 1 61 2 49 1 62 40 4 1 63 40 24 1 64 4 60 1 65 5 7 1 66 5 61 1 67 7 9 1 68 7 43 1 69 88 22 1 70 29 45 1 71 17 9 1 72 17 45 1 73 17 69 1 74 22 51 1 75 22 87 1 76 9 65 1 77 51 35 1 78 74 14 1 79 35 14 ar 80 35 33 ar 81 14 37 ar 82 33 49 1 83 33 12 ar 84 37 19 1 85 37 16 ar 86 19 78 1 87 19 79 1 88 12 16 ar 89 12 68 1 90 27 43 1 91 16 76 1