@MOLECULE 102004490 85 91 1 SMALL USER_CHARGES @ATOM 1 O1 1.4269 -3.5196 -2.6062 O.3 1 noname -0.3861 2 O2 3.7119 -1.4232 -0.4637 O.3 1 noname -0.3805 3 O3 -1.3696 -0.1025 1.9801 O.3 1 noname -0.3805 4 O4 -1.2137 -3.1642 -4.0736 O.3 1 noname -0.2027 5 O5 -3.7098 -2.4135 -2.4364 O.3 1 noname -0.3842 6 O6 -0.0753 -4.5043 0.1792 O.3 1 noname -0.3871 7 O7 -2.6591 -4.8375 -1.7522 O.3 1 noname -0.3754 8 O8 2.2418 2.8063 2.2721 O.3 1 noname -0.3922 9 O9 3.9676 2.2169 -0.5730 O.3 1 noname -0.3838 10 O10 -0.7064 -1.7793 -5.8048 O.2 1 noname -0.2580 11 N1 1.4295 -1.3228 1.8855 N.3 1 noname -0.3014 12 C1 0.1972 -0.2269 -0.1194 C.3 1 noname 0.0221 13 C2 1.6828 0.1732 -0.5102 C.3 1 noname 0.0069 14 C3 -0.6747 -0.5774 -1.4179 C.3 1 noname -0.0201 15 C4 0.6433 -1.5267 0.6051 C.3 1 noname 0.0263 16 C5 1.4151 -2.2915 -0.5256 C.3 1 noname 0.0335 17 C6 -0.1437 -1.6715 -2.4074 C.3 1 noname 0.0242 18 C7 0.5391 -2.8667 -1.6724 C.3 1 noname 0.1057 19 C8 2.3963 -1.1767 -1.0188 C.3 1 noname 0.0687 20 C9 2.3950 0.8211 0.7506 C.3 1 noname 0.0385 21 C10 -0.6454 0.7007 0.9132 C.3 1 noname 0.0675 22 C11 -2.1154 -1.1045 -1.1387 C.3 1 noname -0.0148 23 C12 -2.3517 -2.3883 -1.9858 C.3 1 noname 0.1208 24 C13 -1.4121 -2.0936 -3.1596 C.3 1 noname 0.1049 25 C14 -0.4270 -3.9718 -1.1111 C.3 1 noname 0.1126 26 C15 2.4625 -0.2419 1.9107 C.3 1 noname 0.0090 27 C16 1.6252 2.1369 1.1581 C.3 1 noname 0.0660 28 C17 -1.9672 -3.6910 -1.1854 C.3 1 noname 0.1171 29 C18 0.1217 1.9390 1.4820 C.3 1 noname 0.0008 30 C19 3.8956 1.2757 0.5238 C.3 1 noname 0.0560 31 C20 1.9868 -2.5961 2.4519 C.3 1 noname -0.0130 32 C21 4.5169 -2.4869 -0.9533 C.3 1 noname 0.0360 33 C22 -2.3161 0.6070 2.8044 C.3 1 noname 0.0360 34 C23 -0.8654 -2.9598 -5.3734 C.2 1 noname 0.0886 35 C24 -2.5560 -6.1022 -1.0509 C.3 1 noname 0.0362 36 C25 5.3125 2.6264 -0.8365 C.3 1 noname 0.0356 37 C26 -0.6879 -4.0366 -6.2436 C.2 1 noname -0.0033 38 C27 -0.3346 -3.8168 -7.5999 C.2 1 noname -0.0059 39 C28 -0.8555 -5.3757 -5.7877 C.2 1 noname -0.0059 40 C29 -0.1516 -4.8875 -8.4728 C.2 1 noname -0.0428 41 C30 -0.6711 -6.4460 -6.6654 C.2 1 noname -0.0428 42 C31 -0.3185 -6.2109 -8.0115 C.2 1 noname -0.0354 43 H1 1.6382 0.9075 -1.3274 H 1 noname 0.0344 44 H2 -0.7940 0.3408 -2.0101 H 1 noname 0.0316 45 H3 -0.2490 -2.0372 0.9270 H 1 noname 0.0478 46 H4 1.9770 -3.1567 -0.1698 H 1 noname 0.0376 47 H5 0.5550 -1.2425 -3.1391 H 1 noname 0.0364 48 H6 2.4815 -1.1527 -2.1287 H 1 noname 0.0610 49 H7 -1.4287 1.1266 0.2841 H 1 noname 0.0610 50 H8 -2.8467 -0.3423 -1.4260 H 1 noname 0.0301 51 H9 -2.2618 -1.3136 -0.0864 H 1 noname 0.0301 52 H10 -1.8013 -1.2396 -3.7239 H 1 noname 0.0645 53 H11 -0.2404 -4.8233 -1.7572 H 1 noname 0.0659 54 H12 2.4304 0.2353 2.8893 H 1 noname 0.0438 55 H13 3.4386 -0.7331 1.8813 H 1 noname 0.0438 56 H14 1.6484 2.8418 0.3145 H 1 noname 0.0608 57 H15 -2.3527 -3.5371 -0.1693 H 1 noname 0.0663 58 H16 -0.4279 2.8573 1.2509 H 1 noname 0.0320 59 H17 0.0917 1.8194 2.5646 H 1 noname 0.0320 60 H18 4.2400 1.6930 1.4962 H 1 noname 0.0573 61 H19 4.5392 0.4144 0.3647 H 1 noname 0.0573 62 H20 1.7816 -4.2942 -2.1117 H 1 noname 0.2109 63 H21 2.5087 -2.4112 3.3908 H 1 noname 0.0394 64 H22 1.1872 -3.3240 2.6066 H 1 noname 0.0394 65 H23 2.7486 -3.0244 1.7970 H 1 noname 0.0394 66 H24 -4.2388 -2.3672 -1.6122 H 1 noname 0.2110 67 H25 -0.2020 -3.7890 0.8104 H 1 noname 0.2107 68 H26 1.7325 3.6148 2.4899 H 1 noname 0.2104 69 H27 5.4623 -2.5063 -0.4111 H 1 noname 0.0529 70 H28 3.9957 -3.4332 -0.8088 H 1 noname 0.0529 71 H29 4.7102 -2.3370 -2.0155 H 1 noname 0.0529 72 H30 -2.7605 -0.0820 3.5226 H 1 noname 0.0529 73 H31 -3.0989 1.0314 2.1757 H 1 noname 0.0529 74 H32 -1.8044 1.4080 3.3379 H 1 noname 0.0529 75 H33 -3.1210 -6.8632 -1.5891 H 1 noname 0.0529 76 H34 -2.9601 -5.9936 -0.0444 H 1 noname 0.0529 77 H35 -1.5093 -6.4007 -0.9920 H 1 noname 0.0529 78 H36 5.3212 3.3325 -1.6668 H 1 noname 0.0529 79 H37 5.7274 3.1041 0.0510 H 1 noname 0.0529 80 H38 5.9138 1.7547 -1.0947 H 1 noname 0.0529 81 H39 -0.2081 -2.8595 -7.9571 H 1 noname 0.0631 82 H40 -1.1118 -5.5682 -4.8125 H 1 noname 0.0631 83 H41 0.1042 -4.7103 -9.4484 H 1 noname 0.0622 84 H42 -0.7926 -7.4066 -6.3293 H 1 noname 0.0622 85 H43 -0.1845 -6.9913 -8.6493 H 1 noname 0.0622 @BOND 1 18 1 1 2 1 62 1 3 2 19 1 4 2 32 1 5 21 3 1 6 3 33 1 7 24 4 1 8 4 34 1 9 23 5 1 10 5 66 1 11 25 6 1 12 6 67 1 13 28 7 1 14 7 35 1 15 27 8 1 16 8 68 1 17 9 30 1 18 9 36 1 19 10 34 2 20 11 15 1 21 11 26 1 22 11 31 1 23 12 13 1 24 12 14 1 25 12 15 1 26 12 21 1 27 13 19 1 28 13 20 1 29 13 43 1 30 14 17 1 31 14 22 1 32 14 44 1 33 15 16 1 34 15 45 1 35 16 18 1 36 16 19 1 37 16 46 1 38 17 18 1 39 17 24 1 40 17 47 1 41 18 25 1 42 19 48 1 43 20 26 1 44 20 27 1 45 20 30 1 46 21 29 1 47 21 49 1 48 22 23 1 49 22 50 1 50 22 51 1 51 23 24 1 52 23 28 1 53 24 52 1 54 25 28 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 29 1 59 27 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 63 1 66 31 64 1 67 31 65 1 68 32 69 1 69 32 70 1 70 32 71 1 71 33 72 1 72 33 73 1 73 33 74 1 74 34 37 1 75 35 75 1 76 35 76 1 77 35 77 1 78 36 78 1 79 36 79 1 80 36 80 1 81 37 38 2 82 37 39 1 83 38 40 1 84 38 81 1 85 39 41 2 86 39 82 1 87 40 42 2 88 40 83 1 89 41 42 1 90 41 84 1 91 42 85 1 @SUBSTRUCTURE 1 noname 1