@MOLECULE 118984381 103 106 1 SMALL USER_CHARGES @ATOM 1 O1 1.1646 -7.1054 8.4328 O.3 1 noname -0.3455 2 O2 5.6380 -5.6543 12.9223 O.3 1 noname -0.3649 3 O3 2.0091 -9.2327 8.8287 O.3 1 noname -0.3651 4 O4 3.6633 -6.2533 5.5996 O.3 1 noname -0.3918 5 O5 -2.1283 -7.3061 5.3711 O.3 1 noname -0.3423 6 O6 5.1465 -8.8758 9.4242 O.3 1 noname -0.3927 7 O7 -4.4083 -6.6839 4.9101 O.3 1 noname -0.3440 8 O8 0.4726 -7.8681 3.9909 O.3 1 noname -0.2167 9 O9 0.5624 -5.6179 3.9531 O.2 1 noname -0.2531 10 O10 -2.4574 -9.1171 3.4442 O.3 1 noname -0.3860 11 O11 -6.8840 -8.0231 3.2511 O.3 1 noname -0.3886 12 O12 -0.0753 -5.8741 14.7015 O.3 1 noname -0.2071 13 O13 1.6766 -4.7927 15.8913 O.2 1 noname -0.2608 14 N1 -4.4986 -9.4030 1.6933 N.3 1 noname -0.3231 15 C1 2.3850 -7.8793 8.5961 C.3 1 noname 0.1705 16 C2 0.4378 -7.2689 7.1781 C.3 1 noname 0.0785 17 C3 1.3085 -6.6478 6.0250 C.3 1 noname 0.0973 18 C4 3.3307 -7.7222 7.3855 C.3 1 noname 0.0283 19 C5 2.7539 -7.2580 6.0349 C.3 1 noname 0.0739 20 C6 3.2112 -7.3850 9.8254 C.3 1 noname 0.0275 21 C7 4.3508 -8.2751 10.4343 C.3 1 noname 0.0618 22 C8 5.0494 -6.9339 12.6376 C.3 1 noname 0.0908 23 C9 5.4116 -7.4887 11.2446 C.3 1 noname 0.0026 24 C10 -0.8899 -6.5676 7.4744 C.3 1 noname 0.0046 25 C11 4.2292 -5.6680 12.6650 C.3 1 noname 0.1030 26 C12 -1.9195 -6.2649 6.3598 C.3 1 noname 0.0818 27 C13 0.7520 -6.6844 4.5770 C.2 1 noname 0.1390 28 C14 -3.0847 -6.9302 4.3356 C.3 1 noname 0.1859 29 C15 -3.1136 -7.9046 3.1040 C.3 1 noname 0.1226 30 C16 -4.5553 -8.2238 2.5558 C.3 1 noname 0.0643 31 C17 3.3875 -5.4160 13.7982 C.2 1 noname -0.0093 32 C18 -5.6060 -8.4582 3.6915 C.3 1 noname 0.0979 33 C19 -5.2904 -7.8226 5.0748 C.3 1 noname 0.0856 34 C20 -3.0172 -6.1487 7.2628 C.2 1 noname -0.0584 35 C21 -4.6179 -8.8631 5.9726 C.3 1 noname -0.0359 36 C22 2.0929 -5.6961 13.7418 C.2 1 noname 0.0588 37 C23 -3.9585 -5.2139 7.4601 C.2 1 noname -0.0609 38 C24 1.2726 -5.3965 14.8741 C.2 1 noname 0.0956 39 C25 -4.6663 -5.5028 8.5542 C.2 1 noname -0.0623 40 C26 -1.0208 -5.4108 15.7058 C.3 1 noname 0.0711 41 C27 -0.9753 -6.2382 17.0048 C.3 1 noname -0.0258 42 C28 -3.9806 -5.2600 9.6757 C.2 1 noname -0.0624 43 C29 -2.4692 -5.5371 15.1976 C.3 1 noname -0.0076 44 C30 -1.3095 -7.6980 16.6916 C.3 1 noname -0.0511 45 C31 -4.2604 -5.6274 10.9016 C.2 1 noname -0.0626 46 C32 -2.5958 -5.0211 13.8693 C.2 1 noname -0.0761 47 C33 -1.2642 -8.5197 17.9815 C.3 1 noname -0.0560 48 C34 -3.2598 -5.3119 11.7133 C.2 1 noname -0.0644 49 C35 -3.2468 -5.7331 12.9627 C.2 1 noname -0.0697 50 C36 -1.5984 -9.9795 17.6683 C.3 1 noname -0.0654 51 H1 0.1928 -8.3203 7.0089 H 1 noname 0.0614 52 H2 1.3690 -5.5794 6.2437 H 1 noname 0.0463 53 H3 3.8940 -8.6443 7.2424 H 1 noname 0.0348 54 H4 4.0065 -6.9183 7.6775 H 1 noname 0.0348 55 H5 2.8451 -8.1225 5.3664 H 1 noname 0.0611 56 H6 2.5314 -7.0726 10.6181 H 1 noname 0.0348 57 H7 3.6867 -6.4715 9.4682 H 1 noname 0.0348 58 H8 3.9310 -9.0858 11.0356 H 1 noname 0.0603 59 H9 5.1100 -7.5758 13.5228 H 1 noname 0.0635 60 H10 5.8182 -6.6866 10.6286 H 1 noname 0.0320 61 H11 6.1886 -8.2257 11.4477 H 1 noname 0.0320 62 H12 -1.3889 -7.0695 8.3034 H 1 noname 0.0323 63 H13 -0.6308 -5.5784 7.8518 H 1 noname 0.0323 64 H14 3.9793 -5.1977 11.7119 H 1 noname 0.0676 65 H15 -1.6476 -5.2980 5.9186 H 1 noname 0.0650 66 H16 1.4607 -9.2848 9.6392 H 1 noname 0.2136 67 H17 -2.7201 -5.9931 3.9179 H 1 noname 0.0951 68 H18 3.4246 -5.9672 4.6932 H 1 noname 0.2104 69 H19 -2.4898 -7.5283 2.2932 H 1 noname 0.0671 70 H20 -4.9016 -7.3611 1.9868 H 1 noname 0.0519 71 H21 3.7741 -5.0319 14.6247 H 1 noname 0.0606 72 H22 -5.6413 -9.5327 3.8713 H 1 noname 0.0645 73 H23 5.5613 -8.1770 8.8764 H 1 noname 0.2104 74 H24 -6.2316 -7.5235 5.5361 H 1 noname 0.0629 75 H25 -3.1025 -6.9227 7.8740 H 1 noname 0.0603 76 H26 0.5506 -7.9640 3.0187 H 1 noname 0.2213 77 H27 -5.2811 -9.7192 6.0964 H 1 noname 0.0258 78 H28 -4.4089 -8.4215 6.9470 H 1 noname 0.0258 79 H29 -3.6846 -9.1898 5.5140 H 1 noname 0.0258 80 H30 1.7009 -6.1054 12.9300 H 1 noname 0.0684 81 H31 -5.4341 -9.6101 1.3376 H 1 noname 0.1188 82 H32 -4.1538 -10.2014 2.2300 H 1 noname 0.1188 83 H33 -1.5276 -8.9277 3.6892 H 1 noname 0.2107 84 H34 -4.1065 -4.4257 6.8796 H 1 noname 0.0620 85 H35 -7.1452 -8.5305 2.4545 H 1 noname 0.2106 86 H36 -5.5912 -5.8556 8.5372 H 1 noname 0.0622 87 H37 -0.8809 -4.3520 15.9527 H 1 noname 0.0613 88 H38 -1.7032 -5.8427 17.7132 H 1 noname 0.0293 89 H39 0.0230 -6.1790 17.4385 H 1 noname 0.0293 90 H40 -3.1503 -4.7322 9.5650 H 1 noname 0.0622 91 H41 -3.1370 -4.9917 15.8644 H 1 noname 0.0336 92 H42 -2.8098 -6.5723 15.1765 H 1 noname 0.0336 93 H43 -2.3077 -7.7573 16.2579 H 1 noname 0.0267 94 H44 -0.5815 -8.0935 15.9832 H 1 noname 0.0267 95 H45 -5.0975 -6.0756 11.1817 H 1 noname 0.0622 96 H46 -2.2023 -4.1444 13.6314 H 1 noname 0.0576 97 H47 -1.9921 -8.1242 18.6899 H 1 noname 0.0264 98 H48 -0.2660 -8.4604 18.4152 H 1 noname 0.0264 99 H49 -2.5143 -4.7538 11.3772 H 1 noname 0.0622 100 H50 -3.7155 -6.5669 13.2183 H 1 noname 0.0619 101 H51 -1.5662 -10.5648 18.5872 H 1 noname 0.0230 102 H52 -2.5967 -10.0387 17.2346 H 1 noname 0.0230 103 H53 -0.8705 -10.3749 16.9599 H 1 noname 0.0230 @BOND 1 1 15 1 2 1 16 1 3 22 2 1 4 25 2 1 5 15 3 1 6 3 66 1 7 19 4 1 8 4 68 1 9 26 5 1 10 28 5 1 11 21 6 1 12 6 73 1 13 7 28 1 14 7 33 1 15 8 27 1 16 8 76 1 17 9 27 2 18 29 10 1 19 10 83 1 20 32 11 1 21 11 85 1 22 12 38 1 23 12 40 1 24 13 38 2 25 30 14 1 26 14 81 1 27 14 82 1 28 15 18 1 29 15 20 1 30 16 17 1 31 16 24 1 32 16 51 1 33 17 19 1 34 17 27 1 35 17 52 1 36 18 19 1 37 18 53 1 38 18 54 1 39 19 55 1 40 20 21 1 41 20 56 1 42 20 57 1 43 21 23 1 44 21 58 1 45 22 23 1 46 22 25 1 47 22 59 1 48 23 60 1 49 23 61 1 50 24 26 1 51 24 62 1 52 24 63 1 53 25 31 1 54 25 64 1 55 26 34 1 56 26 65 1 57 28 29 1 58 28 67 1 59 29 30 1 60 29 69 1 61 30 32 1 62 30 70 1 63 31 36 2 64 31 71 1 65 32 33 1 66 32 72 1 67 33 35 1 68 33 74 1 69 34 37 2 70 34 75 1 71 35 77 1 72 35 78 1 73 35 79 1 74 36 38 1 75 36 80 1 76 37 39 1 77 37 84 1 78 39 42 2 79 39 86 1 80 40 41 1 81 40 43 1 82 40 87 1 83 41 44 1 84 41 88 1 85 41 89 1 86 42 45 1 87 42 90 1 88 43 46 1 89 43 91 1 90 43 92 1 91 44 47 1 92 44 93 1 93 44 94 1 94 45 48 2 95 45 95 1 96 46 49 2 97 46 96 1 98 47 50 1 99 47 97 1 100 47 98 1 101 48 49 1 102 48 99 1 103 49 100 1 104 50 101 1 105 50 102 1 106 50 103 1 @SUBSTRUCTURE 1 noname 1