@MOLECULE 109374086 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.7315 0.6330 -0.1187 O.3 1 noname 0.0000 2 O2 3.6317 2.0784 -1.1121 O.2 1 noname 0.0000 3 N1 1.3805 -1.3550 0.5696 N.2 1 noname 0.0000 4 N2 1.1720 -0.0984 0.8098 N.2 1 noname 0.0000 5 N3 2.9989 0.1530 -2.0741 N.3 1 noname 0.0000 6 N4 4.3394 1.6750 -3.2025 N.3 1 noname 0.0000 7 C1 0.9314 -2.3969 1.3464 C.3 1 noname 0.0000 8 C2 -0.3776 -1.9964 2.0297 C.3 1 noname 0.0000 9 C3 1.9805 -2.7298 2.4092 C.3 1 noname 0.0000 10 C4 -1.3786 -1.6787 1.0155 C.2 1 noname 0.0000 11 C5 2.0987 -1.4810 -0.5486 C.2 1 noname 0.0000 12 C6 -2.6557 -1.2858 1.3986 C.2 1 noname 0.0000 13 C7 -1.0546 -1.7692 -0.3332 C.2 1 noname 0.0000 14 C8 2.3308 -0.1938 -1.0019 C.2 1 noname 0.0000 15 C9 -3.6088 -0.9834 0.4330 C.2 1 noname 0.0000 16 C10 -2.0077 -1.4668 -1.2987 C.2 1 noname 0.0000 17 C11 -3.2848 -1.0739 -0.9156 C.2 1 noname 0.0000 18 C12 3.6561 1.3203 -2.1058 C.2 1 noname 0.0000 19 C13 4.9966 2.8424 -3.2341 C.2 1 noname 0.0000 20 C14 5.7054 3.2103 -4.3718 C.2 1 noname 0.0000 21 C15 4.9695 3.6853 -2.1292 C.2 1 noname 0.0000 22 C16 6.3871 4.4212 -4.4046 C.2 1 noname 0.0000 23 C17 5.6512 4.8962 -2.1620 C.2 1 noname 0.0000 24 C18 6.3600 5.2642 -3.2997 C.2 1 noname 0.0000 25 H1 0.7606 -3.2711 0.7181 H 1 noname 0.0000 26 H2 -0.7336 -2.8223 2.6454 H 1 noname 0.0000 27 H3 -0.2067 -1.1221 2.6579 H 1 noname 0.0000 28 H4 1.6245 -3.5558 3.0249 H 1 noname 0.0000 29 H5 2.1513 -1.8556 3.0374 H 1 noname 0.0000 30 H6 2.9131 -3.0152 1.9224 H 1 noname 0.0000 31 H7 2.4035 -2.3242 -0.9685 H 1 noname 0.0000 32 H8 -2.8935 -1.2194 2.3883 H 1 noname 0.0000 33 H9 -0.1175 -2.0575 -0.6143 H 1 noname 0.0000 34 H10 -4.5459 -0.6951 0.7142 H 1 noname 0.0000 35 H11 -1.7699 -1.5332 -2.2884 H 1 noname 0.0000 36 H12 -3.9841 -0.8520 -1.6242 H 1 noname 0.0000 37 H13 3.0178 -0.4353 -2.8452 H 1 noname 0.0000 38 H14 4.3583 1.0868 -3.9735 H 1 noname 0.0000 39 H15 5.7253 2.5917 -5.1826 H 1 noname 0.0000 40 H16 4.4494 3.4153 -1.2944 H 1 noname 0.0000 41 H17 6.9072 4.6912 -5.2394 H 1 noname 0.0000 42 H18 5.6313 5.5148 -1.3512 H 1 noname 0.0000 43 H19 6.8603 6.1527 -3.3238 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 14 1 3 2 18 2 4 3 4 2 5 3 7 1 6 3 11 1 7 5 14 1 8 5 18 1 9 5 37 1 10 6 18 1 11 6 19 1 12 6 38 1 13 7 8 1 14 7 9 1 15 7 25 1 16 8 10 1 17 8 26 1 18 8 27 1 19 9 28 1 20 9 29 1 21 9 30 1 22 10 12 2 23 10 13 1 24 11 14 2 25 11 31 1 26 12 15 1 27 12 32 1 28 13 16 2 29 13 33 1 30 15 17 2 31 15 34 1 32 16 17 1 33 16 35 1 34 17 36 1 35 19 20 2 36 19 21 1 37 20 22 1 38 20 39 1 39 21 23 2 40 21 40 1 41 22 24 2 42 22 41 1 43 23 24 1 44 23 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1