@MOLECULE 50314357 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.8976 -1.4887 -0.0128 O.2 1 noname -0.2792 2 C1 1.3181 -0.3929 -0.1737 C.2 1 noname 0.1082 3 C2 0.2045 0.2147 0.5222 C.2 1 noname 0.0287 4 C3 1.5418 0.6792 -1.1148 C.2 1 noname 0.0602 5 C4 -0.5119 -0.2649 1.6524 C.2 1 noname 0.0574 6 C5 -0.1338 1.4221 -0.1194 C.2 1 noname 0.0608 7 O2 0.6792 1.7065 -1.1414 O.3 1 noname -0.1810 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 -0.2747 10 C7 -1.6166 0.5306 2.0844 C.2 1 noname 0.0003 11 C8 -1.2328 2.2210 0.2947 C.2 1 noname 0.0030 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 0.0353 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 O4 -3.0367 2.4518 1.8528 O.3 1 noname -0.2805 17 C13 5.0744 0.5907 -3.9068 C.2 1 noname -0.0120 18 C14 4.5152 2.9714 -3.8867 C.2 1 noname 0.0709 19 N1 3.6036 3.8098 -3.3984 N.3 1 noname -0.0294 20 C15 4.8026 -0.7182 -3.5261 C.2 1 noname -0.0399 21 C16 6.1988 0.8906 -4.7294 C.2 1 noname -0.0445 22 N2 5.6253 3.2504 -4.6305 N.2 1 noname -0.2552 23 C17 3.5159 5.1942 -3.6514 C.3 1 noname -0.0603 24 C18 5.6315 -1.7512 -3.9481 C.2 1 noname -0.0448 25 C19 3.7019 -0.9942 -2.7234 C.2 1 noname -0.0448 26 C20 6.4626 2.2537 -5.0772 C.2 1 noname -0.0035 27 C21 5.3597 -3.0601 -3.5673 C.2 1 noname -0.0569 28 C22 3.4301 -2.3031 -2.3427 C.2 1 noname -0.0569 29 C23 4.2590 -3.3361 -2.7646 C.2 1 noname -0.0579 30 H1 3.1838 -0.2659 -1.9016 H 1 noname 0.0658 31 H2 -0.2076 -1.2751 3.2320 H 1 noname 0.2182 32 H3 -2.2002 0.2044 2.9453 H 1 noname 0.0677 33 H4 -1.4925 3.1474 -0.2176 H 1 noname 0.0678 34 H5 1.9549 3.5265 -2.0612 H 1 noname 0.0798 35 H6 -3.0440 2.4566 2.8127 H 1 noname 0.2181 36 H7 6.8467 0.0902 -5.0868 H 1 noname 0.0645 37 H8 3.4816 5.7349 -2.7056 H 1 noname 0.0436 38 H9 4.3873 5.5152 -4.2220 H 1 noname 0.0436 39 H10 2.6109 5.4026 -4.2220 H 1 noname 0.0436 40 H11 6.4947 -1.5347 -4.5775 H 1 noname 0.0629 41 H12 3.0519 -0.1842 -2.3925 H 1 noname 0.0629 42 H13 7.3160 2.5377 -5.6930 H 1 noname 0.0840 43 H14 6.0097 -3.8701 -3.8982 H 1 noname 0.0622 44 H15 2.5669 -2.5196 -1.7132 H 1 noname 0.0622 45 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 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 21 1 23 18 22 2 24 18 19 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 26 2 29 22 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 8 30 1 35 9 31 1 36 10 32 1 37 11 33 1 38 15 34 1 39 16 35 1 40 21 36 1 41 23 37 1 42 23 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 49 29 45 1 @SUBSTRUCTURE 1 noname 1