@MOLECULE 50362915 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.4546 -0.3996 3.9693 O.2 1 noname -0.2497 2 C1 1.2357 -1.5841 4.3034 C.2 1 noname 0.1393 3 N1 1.4640 -2.6455 3.5022 N.3 1 noname -0.0764 4 N2 0.7437 -1.9472 5.5076 N.3 1 noname -0.0856 5 C2 1.1010 -3.7194 4.2179 C.2 1 noname 0.0949 6 C3 1.9763 -2.6286 2.1887 C.3 1 noname 0.0251 7 C4 0.6957 -3.2842 5.4837 C.2 1 noname 0.0835 8 N3 1.1089 -5.0576 3.9337 N.2 1 noname -0.2014 9 C5 3.5024 -2.7280 2.2352 C.3 1 noname -0.0358 10 C6 1.4117 -3.8156 1.4057 C.3 1 noname -0.0358 11 N4 0.3527 -4.2127 6.4346 N.2 1 noname -0.2044 12 C7 0.7491 -5.9991 4.8655 C.2 1 noname 0.0498 13 C8 4.0584 -2.7097 0.8099 C.3 1 noname -0.0406 14 C9 1.9676 -3.7974 -0.0196 C.3 1 noname -0.0406 15 C10 0.3740 -5.5595 6.1735 C.2 1 noname 0.0365 16 C11 0.7494 -7.3515 4.5444 C.2 1 noname -0.0409 17 C12 3.4937 -3.8967 0.0270 C.3 1 noname 0.0325 18 C13 1.6407 -7.8406 3.5964 C.2 1 noname -0.0207 19 C14 -0.1416 -8.2149 5.1711 C.2 1 noname -0.0207 20 C15 3.8805 -5.1416 0.6843 C.2 1 noname 0.0340 21 C16 1.6409 -9.1930 3.2753 C.2 1 noname -0.0231 22 C17 -0.1413 -9.5673 4.8500 C.2 1 noname -0.0231 23 O2 4.5648 -5.9872 0.0684 O.2 1 noname -0.2974 24 N5 3.5021 -5.3778 1.9479 N.3 1 noname -0.0899 25 C18 0.7499 -10.0563 3.9021 C.2 1 noname 0.0104 26 O3 0.7502 -11.3698 3.5902 O.3 1 noname -0.2848 27 H1 0.4685 -1.3434 6.2690 H 1 noname 0.1401 28 H2 1.6488 -1.6780 1.7677 H 1 noname 0.0477 29 H3 3.8619 -1.8229 2.7248 H 1 noname 0.0283 30 H4 3.7415 -3.7056 2.6537 H 1 noname 0.0283 31 H5 1.7957 -4.7179 1.8817 H 1 noname 0.0283 32 H6 0.3362 -3.6570 1.3260 H 1 noname 0.0283 33 H7 3.6744 -1.8075 0.3339 H 1 noname 0.0275 34 H8 5.1338 -2.8683 0.8896 H 1 noname 0.0275 35 H9 1.6082 -4.7025 -0.5092 H 1 noname 0.0275 36 H10 1.7286 -2.8197 -0.4381 H 1 noname 0.0275 37 H11 0.1043 -6.2512 6.9716 H 1 noname 0.0863 38 H12 3.9090 -3.9267 -0.9804 H 1 noname 0.0397 39 H13 2.3394 -7.1636 3.1049 H 1 noname 0.0630 40 H14 -0.8405 -7.8314 5.9145 H 1 noname 0.0630 41 H15 2.3398 -9.5765 2.5319 H 1 noname 0.0650 42 H16 -0.8400 -10.2443 5.3415 H 1 noname 0.0650 43 H17 4.1973 -5.4668 2.6751 H 1 noname 0.1271 44 H18 2.5215 -5.4668 2.1731 H 1 noname 0.1271 45 H19 0.7503 -11.8902 4.3968 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 9 13 1 14 10 14 1 15 11 15 2 16 12 16 1 17 12 15 1 18 17 13 1 19 14 17 1 20 16 18 2 21 16 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 2 26 20 24 1 27 21 25 2 28 22 25 1 29 25 26 1 30 4 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 24 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1