@MOLECULE 50314332 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.8976 -1.4887 -0.0128 O.2 1 noname -0.2789 2 C1 1.3181 -0.3929 -0.1737 C.2 1 noname 0.1111 3 C2 0.2045 0.2147 0.5222 C.2 1 noname 0.0421 4 C3 1.5418 0.6792 -1.1148 C.2 1 noname 0.0603 5 C4 -0.5119 -0.2649 1.6524 C.2 1 noname 0.0474 6 C5 -0.1338 1.4221 -0.1194 C.2 1 noname 0.0508 7 O2 0.6792 1.7065 -1.1414 O.3 1 noname -0.1827 8 C6 2.6417 0.6796 -1.8829 C.2 1 noname 0.0300 9 O3 -0.1675 -1.4083 2.2822 O.3 1 noname -0.2765 10 C7 -1.6166 0.5306 2.0844 C.2 1 noname -0.0267 11 C8 -1.2328 2.2210 0.2947 C.2 1 noname -0.0239 12 C9 3.1404 1.7283 -2.6303 C.2 1 noname -0.0129 13 C10 -1.9740 1.7439 1.4144 C.2 1 noname -0.0231 14 C11 4.2367 1.6584 -3.4839 C.2 1 noname 0.0002 15 C12 2.7817 3.0846 -2.6173 C.2 1 noname -0.0965 16 C13 5.0744 0.5907 -3.9068 C.2 1 noname -0.0120 17 C14 4.5152 2.9714 -3.8867 C.2 1 noname 0.0709 18 N1 3.6036 3.8098 -3.3984 N.3 1 noname -0.0294 19 C15 4.8026 -0.7182 -3.5261 C.2 1 noname -0.0399 20 C16 6.1988 0.8906 -4.7294 C.2 1 noname -0.0445 21 N2 5.6253 3.2504 -4.6305 N.2 1 noname -0.2552 22 C17 3.5159 5.1942 -3.6514 C.3 1 noname -0.0603 23 C18 5.6315 -1.7512 -3.9481 C.2 1 noname -0.0448 24 C19 3.7019 -0.9942 -2.7234 C.2 1 noname -0.0448 25 C20 6.4626 2.2537 -5.0772 C.2 1 noname -0.0035 26 C21 5.3597 -3.0601 -3.5673 C.2 1 noname -0.0569 27 C22 3.4301 -2.3031 -2.3427 C.2 1 noname -0.0569 28 C23 4.2590 -3.3361 -2.7646 C.2 1 noname -0.0579 29 H1 3.1838 -0.2659 -1.9016 H 1 noname 0.0658 30 H2 -0.2076 -1.2751 3.2320 H 1 noname 0.2182 31 H3 -2.2002 0.2044 2.9453 H 1 noname 0.0650 32 H4 -1.4925 3.1474 -0.2176 H 1 noname 0.0650 33 H5 -2.8314 2.3183 1.7653 H 1 noname 0.0624 34 H6 1.9549 3.5265 -2.0612 H 1 noname 0.0798 35 H7 6.8467 0.0902 -5.0868 H 1 noname 0.0645 36 H8 3.4816 5.7349 -2.7056 H 1 noname 0.0436 37 H9 4.3873 5.5152 -4.2220 H 1 noname 0.0436 38 H10 2.6109 5.4026 -4.2220 H 1 noname 0.0436 39 H11 6.4947 -1.5347 -4.5775 H 1 noname 0.0629 40 H12 3.0519 -0.1842 -2.3925 H 1 noname 0.0629 41 H13 7.3160 2.5377 -5.6930 H 1 noname 0.0840 42 H14 6.0097 -3.8701 -3.8982 H 1 noname 0.0622 43 H15 2.5669 -2.5196 -1.7132 H 1 noname 0.0622 44 H16 4.0458 -4.3625 -2.4661 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 2 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 8 29 1 34 9 30 1 35 10 31 1 36 11 32 1 37 13 33 1 38 15 34 1 39 20 35 1 40 22 36 1 41 22 37 1 42 22 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 47 27 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1