@MOLECULE 68462988 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8858 1.9674 -2.1551 O.3 1 noname -0.3869 2 O2 0.1831 1.2043 -1.4065 O.3 1 noname -0.2611 3 O3 -3.5438 -2.9215 -0.9117 O.3 1 noname -0.2866 4 O4 -4.3950 8.2584 6.3830 O.3 1 noname -0.2870 5 O5 3.1266 -0.7411 -1.5881 O.2 1 noname -0.2663 6 N1 -3.1982 3.7763 -0.0913 N.3 1 noname -0.3085 7 N2 1.0167 -1.4443 -1.3294 N.3 1 noname -0.1227 8 C1 -3.3734 4.3961 1.2504 C.3 1 noname 0.0167 9 C2 -3.8641 5.8817 1.2153 C.3 1 noname 0.0140 10 C3 -2.7083 2.3548 -0.1161 C.3 1 noname 0.0262 11 C4 -1.8872 4.3572 1.8413 C.3 1 noname -0.0468 12 C5 -4.5902 3.5381 1.8270 C.3 1 noname -0.0468 13 C6 -2.6049 1.8378 -1.5355 C.3 1 noname 0.0942 14 C7 -4.0475 6.5013 2.5810 C.2 1 noname -0.0680 15 C8 -2.1253 0.4329 -1.3831 C.2 1 noname 0.0052 16 C9 -0.7337 0.1619 -1.3049 C.2 1 noname 0.0219 17 C10 -3.0518 -0.6096 -1.1953 C.2 1 noname -0.0107 18 C11 -0.3177 -1.1874 -1.2046 C.2 1 noname 0.0199 19 C12 -4.4334 7.8640 2.6768 C.2 1 noname -0.0529 20 C13 -3.8488 5.7802 3.8094 C.2 1 noname -0.0529 21 C14 -2.6311 -1.9259 -1.0371 C.2 1 noname -0.0027 22 C15 -1.2595 -2.2154 -1.0547 C.2 1 noname 0.0021 23 C16 -4.5579 8.4549 3.9557 C.2 1 noname -0.0334 24 C17 -3.8948 6.3775 5.0614 C.2 1 noname -0.0334 25 C18 1.5831 0.9549 -1.1492 C.3 1 noname 0.1272 26 C19 -4.2806 7.7182 5.1440 C.2 1 noname -0.0080 27 C20 1.9403 -0.4548 -1.3687 C.2 1 noname 0.1442 28 H1 -4.7797 5.9613 0.6239 H 1 noname 0.0334 29 H2 -3.1435 6.4490 0.6180 H 1 noname 0.0334 30 H3 -2.5409 4.3775 -0.5836 H 1 noname 0.1228 31 H4 -3.3949 1.6945 0.4333 H 1 noname 0.0458 32 H5 -1.7187 2.2548 0.3448 H 1 noname 0.0458 33 H6 -1.6680 4.8609 2.8003 H 1 noname 0.0249 34 H7 -4.8376 3.8866 2.8297 H 1 noname 0.0249 35 H8 -5.4575 3.6553 1.1773 H 1 noname 0.0249 36 H9 -4.3061 2.4865 1.8676 H 1 noname 0.0249 37 H10 -1.5407 3.3247 1.8857 H 1 noname 0.0249 38 H11 -1.2702 4.8878 1.1161 H 1 noname 0.0249 39 H12 -1.8962 2.4746 -2.0673 H 1 noname 0.0666 40 H13 -4.0617 -0.4194 -1.1709 H 1 noname 0.0654 41 H14 -4.6079 8.4111 1.8153 H 1 noname 0.0626 42 H15 -3.5855 4.8034 3.8589 H 1 noname 0.0626 43 H16 -3.8379 1.6369 -3.0764 H 1 noname 0.2109 44 H17 -0.9465 -3.1800 -0.9733 H 1 noname 0.0667 45 H18 1.3153 -2.3627 -1.4222 H 1 noname 0.1372 46 H19 -4.8821 9.4392 4.0133 H 1 noname 0.0650 47 H20 -3.6530 5.8379 5.8983 H 1 noname 0.0650 48 H21 1.8190 1.2338 -0.1222 H 1 noname 0.0670 49 H22 2.2295 1.6088 -1.7345 H 1 noname 0.0670 50 H23 -3.0802 -3.7788 -0.8095 H 1 noname 0.2181 51 H24 -4.6859 9.1911 6.3071 H 1 noname 0.2181 @BOND 1 13 1 1 2 1 43 1 3 2 16 1 4 2 25 1 5 3 21 1 6 3 50 1 7 4 26 1 8 4 51 1 9 5 27 2 10 6 8 1 11 6 10 1 12 6 30 1 13 7 18 1 14 7 27 1 15 7 45 1 16 8 9 1 17 8 11 1 18 8 12 1 19 9 14 1 20 9 28 1 21 9 29 1 22 10 13 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 37 1 27 11 38 1 28 12 34 1 29 12 35 1 30 12 36 1 31 13 15 1 32 13 39 1 33 14 19 2 34 14 20 1 35 15 16 2 36 15 17 1 37 16 18 1 38 17 21 2 39 17 40 1 40 18 22 2 41 19 23 1 42 19 41 1 43 20 24 2 44 20 42 1 45 21 22 1 46 22 44 1 47 23 26 2 48 23 46 1 49 24 26 1 50 24 47 1 51 25 27 1 52 25 48 1 53 25 49 1 @SUBSTRUCTURE 1 noname 1