@MOLECULE yaretol 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5847 1.0371 -1.0396 O.3 1 UNL1111111111 -0.4136 2 O 1.5106 0.0080 2.3034 O.3 1 UNL1111111111 -0.5846 3 O 2.5138 -3.0588 -0.6694 O.3 1 UNL1111111111 -0.5580 4 C 0.9782 0.0323 0.9856 C.3 1 UNL1111111111 0.2498 5 C 1.2605 1.4382 0.3000 C.3 1 UNL1111111111 0.1904 6 C -0.5317 -0.1398 1.1086 C.3 1 UNL1111111111 -0.1894 7 C -1.3748 0.3242 -0.1160 C.3 1 UNL1111111111 0.0925 8 C 1.9881 -0.8887 0.2320 C.3 1 UNL1111111111 -0.2431 9 C 2.6714 0.1318 -0.7471 C.3 1 UNL1111111111 0.2743 10 C 0.1086 2.4132 0.2868 C.3 1 UNL1111111111 -0.3025 11 C -2.8104 -0.0606 0.3826 C.3 1 UNL1111111111 -0.1416 12 C -1.1815 1.8405 -0.3296 C.3 1 UNL1111111111 -0.2910 13 C 2.6228 1.9770 0.8128 C.3 1 UNL1111111111 -0.3105 14 C -1.1103 -1.5020 1.5033 C.3 1 UNL1111111111 -0.2717 15 C 3.6237 1.0441 0.0859 C.3 1 UNL1111111111 -0.3147 16 C -2.6019 -1.4133 1.1176 C.3 1 UNL1111111111 -0.2791 17 C -1.0396 -0.4224 -1.4051 C.3 1 UNL1111111111 -0.4741 18 C 1.4618 -2.1314 -0.4656 C.3 1 UNL1111111111 0.0005 19 C -3.9067 -0.1689 -0.6925 C.3 1 UNL1111111111 -0.0703 20 C 3.2241 -0.3971 -2.0409 C.3 1 UNL1111111111 -0.4767 21 C -4.1275 1.1673 -1.4130 C.3 1 UNL1111111111 -0.4572 22 C -5.2335 -0.6022 -0.0471 C.3 1 UNL1111111111 -0.4599 23 H -0.8231 0.5643 1.9471 H 1 UNL1111111111 0.1417 24 H 2.7447 -1.2251 0.9903 H 1 UNL1111111111 0.1766 25 H -0.0859 2.7605 1.3202 H 1 UNL1111111111 0.1410 26 H 0.4032 3.3184 -0.2856 H 1 UNL1111111111 0.1566 27 H -3.1326 0.7042 1.1255 H 1 UNL1111111111 0.1301 28 H -1.1731 2.0578 -1.4169 H 1 UNL1111111111 0.1517 29 H -2.0473 2.3958 0.0761 H 1 UNL1111111111 0.1376 30 H 2.7669 3.0271 0.5246 H 1 UNL1111111111 0.1414 31 H 2.7190 1.9186 1.9050 H 1 UNL1111111111 0.1539 32 H -0.6181 -2.3367 0.9748 H 1 UNL1111111111 0.1416 33 H -0.9698 -1.7036 2.5764 H 1 UNL1111111111 0.1381 34 H 4.2463 0.4715 0.7837 H 1 UNL1111111111 0.1462 35 H 4.3007 1.6101 -0.5677 H 1 UNL1111111111 0.1439 36 H -3.2490 -1.4757 2.0047 H 1 UNL1111111111 0.1305 37 H -2.8809 -2.2591 0.4687 H 1 UNL1111111111 0.1383 38 H -1.6913 -0.1158 -2.2307 H 1 UNL1111111111 0.1462 39 H -1.1482 -1.5044 -1.2856 H 1 UNL1111111111 0.1451 40 H -0.0103 -0.2071 -1.7273 H 1 UNL1111111111 0.1756 41 H 0.6626 -2.6363 0.1119 H 1 UNL1111111111 0.1238 42 H 1.1097 -1.9449 -1.4976 H 1 UNL1111111111 0.1538 43 H -3.6101 -0.9394 -1.4440 H 1 UNL1111111111 0.1363 44 H 3.9120 0.3129 -2.5147 H 1 UNL1111111111 0.1542 45 H 3.7593 -1.3471 -1.8882 H 1 UNL1111111111 0.1777 46 H 2.4214 -0.5911 -2.7674 H 1 UNL1111111111 0.1654 47 H 0.9858 0.5436 2.9243 H 1 UNL1111111111 0.3140 48 H -3.2443 1.4657 -1.9880 H 1 UNL1111111111 0.1481 49 H -4.9645 1.1016 -2.1168 H 1 UNL1111111111 0.1416 50 H -4.3551 1.9719 -0.7068 H 1 UNL1111111111 0.1418 51 H -6.0352 -0.6519 -0.7917 H 1 UNL1111111111 0.1427 52 H -5.1568 -1.5919 0.4133 H 1 UNL1111111111 0.1413 53 H -5.5489 0.1017 0.7298 H 1 UNL1111111111 0.1433 54 H 2.9218 -3.3165 0.1787 H 1 UNL1111111111 0.3103 @BOND 1 1 5 1 2 1 9 1 3 2 4 1 4 2 47 1 5 3 18 1 6 3 54 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 10 1 11 5 13 1 12 6 7 1 13 6 14 1 14 6 23 1 15 7 11 1 16 7 12 1 17 7 17 1 18 8 9 1 19 8 18 1 20 8 24 1 21 9 15 1 22 9 20 1 23 10 12 1 24 10 25 1 25 10 26 1 26 11 16 1 27 11 19 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 15 1 32 13 30 1 33 13 31 1 34 14 16 1 35 14 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 19 21 1 47 19 22 1 48 19 43 1 49 20 44 1 50 20 45 1 51 20 46 1 52 21 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 22 53 1