@MOLECULE 125420 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 7.5734 0.4133 1.1710 S 1 noname -0.0613 2 O1 7.9622 -1.0888 0.8239 O.2 1 noname -0.1932 3 O2 8.4426 1.4046 0.2822 O.2 1 noname -0.1932 4 N1 5.8920 0.6655 0.8407 N.3 1 noname 0.0110 5 C1 7.8967 0.7296 2.9132 C.3 1 noname 0.0604 6 C2 5.0692 0.1209 1.9797 C.3 1 noname 0.0290 7 C3 5.5975 0.2771 -0.5763 C.3 1 noname 0.0290 8 C4 4.2216 -1.1612 1.6118 C.3 1 noname 0.0128 9 C5 4.0962 -0.1010 -0.7375 C.3 1 noname 0.0128 10 N2 3.6322 -1.1387 0.2405 N.3 1 noname -0.2963 11 C6 3.5792 -2.4945 -0.3334 C.3 1 noname 0.0251 12 C7 2.7287 -2.5216 -1.5316 C.2 1 noname -0.0298 13 C8 3.2943 -2.6818 -2.8248 C.2 1 noname 0.0173 14 C9 1.3641 -2.2374 -1.3848 C.2 1 noname 0.0030 15 N3 2.4750 -2.5494 -3.9035 N.2 1 noname -0.2460 16 C10 0.5134 -2.0965 -2.4982 C.2 1 noname 0.0126 17 C11 1.1350 -2.2891 -3.7743 C.2 1 noname 0.0632 18 C12 -0.8759 -1.8117 -2.2748 C.2 1 noname 0.0827 19 N4 0.4723 -2.2872 -4.9340 N.3 1 noname 0.0073 20 N5 -1.7151 -1.7741 -3.3555 N.2 1 noname -0.2172 21 N6 -1.3905 -1.6004 -1.0192 N.2 1 noname -0.2386 22 C13 0.4783 -1.0505 -5.4498 C.2 1 noname -0.0303 23 C14 -3.0365 -1.5388 -3.1936 C.2 1 noname 0.0964 24 C15 -2.7189 -1.3620 -0.8390 C.2 1 noname 0.0686 25 C16 -0.1540 -0.8000 -6.6621 C.2 1 noname -0.0493 26 C17 1.1169 -0.0181 -4.7727 C.2 1 noname -0.0493 27 N7 -3.5280 -1.3351 -1.9358 N.2 1 noname -0.2274 28 N8 -3.8542 -1.5057 -4.2547 N.3 1 noname -0.0771 29 C18 -3.2639 -1.1405 0.4972 C.3 1 noname 0.0696 30 C19 -0.1478 0.4829 -7.1972 C.2 1 noname -0.0364 31 C20 1.1232 1.2647 -5.3078 C.2 1 noname -0.0364 32 C21 0.4909 1.5152 -6.5200 C.2 1 noname -0.0442 33 N9 0.4969 2.7519 -7.0359 N.3 1 noname -0.1451 34 C22 -0.5234 3.1639 -7.8007 C.2 1 noname 0.1268 35 O3 -0.5177 4.3175 -8.2819 O.2 1 noname -0.2773 36 C23 -1.6417 2.2653 -8.0719 C.3 1 noname 0.0098 37 H1 7.9949 -0.2183 3.4424 H 1 noname 0.0440 38 H2 8.8206 1.2992 3.0138 H 1 noname 0.0440 39 H3 7.0705 1.2992 3.3385 H 1 noname 0.0440 40 H4 5.7990 -0.1906 2.7271 H 1 noname 0.0458 41 H5 4.3556 0.9116 2.2113 H 1 noname 0.0458 42 H6 5.7707 1.1727 -1.1731 H 1 noname 0.0458 43 H7 6.1796 -0.6248 -0.7655 H 1 noname 0.0458 44 H8 4.9134 -2.0034 1.5995 H 1 noname 0.0444 45 H9 3.3609 -1.1725 2.2804 H 1 noname 0.0444 46 H10 3.5220 0.7941 -0.4982 H 1 noname 0.0444 47 H11 3.9957 -0.5671 -1.7177 H 1 noname 0.0444 48 H12 4.5899 -2.7299 -0.6670 H 1 noname 0.0481 49 H13 3.0889 -3.1260 0.4075 H 1 noname 0.0481 50 H14 4.3487 -2.9047 -2.9881 H 1 noname 0.0843 51 H15 0.9548 -2.1232 -0.3810 H 1 noname 0.0635 52 H16 0.0350 -3.0945 -5.3549 H 1 noname 0.1357 53 H17 -0.6548 -1.6095 -7.1930 H 1 noname 0.0639 54 H18 1.6128 -0.2146 -3.8221 H 1 noname 0.0639 55 H19 -4.8552 -1.4932 -4.1206 H 1 noname 0.1273 56 H20 -3.4696 -1.4932 -5.1885 H 1 noname 0.1273 57 H21 -3.4584 -2.1011 0.9741 H 1 noname 0.0312 58 H22 -2.5460 -0.5775 1.0936 H 1 noname 0.0312 59 H23 -4.1942 -0.5775 0.4214 H 1 noname 0.0312 60 H24 -0.6436 0.6793 -8.1478 H 1 noname 0.0639 61 H25 1.6240 2.0743 -4.7768 H 1 noname 0.0639 62 H26 1.2705 3.3736 -6.8483 H 1 noname 0.1370 63 H27 -2.0688 1.9221 -7.1296 H 1 noname 0.0324 64 H28 -2.4030 2.7952 -8.6442 H 1 noname 0.0324 65 H29 -1.2881 1.4077 -8.6442 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 13 50 1 54 14 51 1 55 19 52 1 56 25 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 33 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1