@MOLECULE 86278350 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 2.0064 -3.6777 -0.2950 S.2 1 noname 0.1097 2 O1 3.3144 -4.6014 -0.1457 O.2 1 noname -0.3049 3 O2 0.8729 -6.7436 -3.1967 O.2 1 noname -0.2952 4 N1 0.7115 0.5564 2.4410 N.3 1 noname -0.0095 5 N2 1.0114 0.9434 3.6500 N.2 1 noname -0.3036 6 N3 2.1690 -5.1108 -3.1134 N.3 1 noname -0.0791 7 N4 1.9187 1.1018 8.7083 N.2 1 noname -0.2498 8 C1 2.1989 -0.8892 3.1767 C.2 1 noname 0.0157 9 C2 1.3853 -0.5564 2.1111 C.2 1 noname -0.0438 10 C3 2.0679 -2.5680 1.0221 C.2 1 noname -0.0074 11 C4 1.3127 -1.3701 0.9850 C.2 1 noname -0.0003 12 C5 1.9287 0.0744 4.1288 C.2 1 noname 0.0405 13 C6 3.0205 -2.0376 3.1962 C.2 1 noname -0.0164 14 C7 2.9192 -2.8884 2.1018 C.2 1 noname -0.0167 15 C8 0.6357 -4.7854 -0.1349 C.2 1 noname 0.0203 16 C9 0.3872 -5.6968 -1.2021 C.2 1 noname 0.0228 17 C10 2.5377 0.0663 5.3268 C.2 1 noname 0.0112 18 C11 -0.1763 -4.7467 1.0321 C.2 1 noname -0.0104 19 C12 -0.7037 -6.6105 -0.9854 C.2 1 noname -0.0088 20 C13 -1.2287 -5.6621 1.1885 C.2 1 noname -0.0352 21 C14 1.1880 -5.8100 -2.4320 C.2 1 noname 0.0189 22 C15 -1.4967 -6.6137 0.1909 C.2 1 noname -0.0336 23 C16 1.9782 0.5904 6.4257 C.2 1 noname 0.0002 24 C17 2.6126 0.6118 7.6468 C.2 1 noname 0.0114 25 C18 3.9435 0.1729 7.8668 C.2 1 noname -0.0214 26 C19 2.6640 -3.7802 -3.2885 C.3 1 noname -0.0085 27 C20 4.5167 0.2514 9.1323 C.2 1 noname -0.0410 28 C21 2.4494 1.1900 9.9532 C.2 1 noname -0.0028 29 C22 3.7683 0.7677 10.1948 C.2 1 noname -0.0327 30 H1 0.7408 -1.0876 0.1926 H 1 noname 0.0650 31 H2 3.6406 -2.3073 3.9812 H 1 noname 0.0630 32 H3 3.4889 -3.7159 2.1286 H 1 noname 0.0630 33 H4 0.0485 0.9956 1.8704 H 1 noname 0.1754 34 H5 3.4254 -0.3735 5.3375 H 1 noname 0.0646 35 H6 -0.0309 -4.0604 1.7906 H 1 noname 0.0630 36 H7 -0.9242 -7.3369 -1.6819 H 1 noname 0.0630 37 H8 -1.7886 -5.6392 2.0415 H 1 noname 0.0622 38 H9 -2.2373 -7.2997 0.3108 H 1 noname 0.0622 39 H10 1.0566 0.9751 6.3542 H 1 noname 0.0646 40 H11 2.6941 -5.7260 -3.6488 H 1 noname 0.1309 41 H12 4.5411 -0.2048 7.1374 H 1 noname 0.0645 42 H13 2.5898 -3.5003 -4.3393 H 1 noname 0.0396 43 H14 2.0728 -3.0904 -2.6862 H 1 noname 0.0396 44 H15 3.7065 -3.7359 -2.9734 H 1 noname 0.0396 45 H16 5.4775 -0.0667 9.2580 H 1 noname 0.0623 46 H17 1.8906 1.5668 10.7130 H 1 noname 0.0839 47 H18 4.1863 0.8324 11.1202 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 10 1 3 1 15 1 4 3 21 2 5 4 5 1 6 4 9 1 7 4 33 1 8 5 12 2 9 6 21 1 10 6 26 1 11 6 40 1 12 7 24 1 13 7 28 2 14 8 9 2 15 8 12 1 16 8 13 1 17 9 11 1 18 10 11 2 19 10 14 1 20 11 30 1 21 12 17 1 22 13 14 2 23 13 31 1 24 14 32 1 25 15 16 1 26 15 18 2 27 16 19 2 28 16 21 1 29 17 23 2 30 17 34 1 31 18 20 1 32 18 35 1 33 19 22 1 34 19 36 1 35 20 22 2 36 20 37 1 37 22 38 1 38 23 24 1 39 23 39 1 40 24 25 2 41 25 27 1 42 25 41 1 43 26 42 1 44 26 43 1 45 26 44 1 46 27 29 2 47 27 45 1 48 28 29 1 49 28 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1