@MOLECULE 125235 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 7.5047 0.2589 0.4219 S 1 noname -0.0613 2 O1 8.5151 1.4718 0.6113 O.2 1 noname -0.1932 3 O2 8.0914 -1.0358 1.1345 O.2 1 noname -0.1932 4 N1 5.9766 0.6646 1.1290 N.3 1 noname 0.0110 5 C1 7.2848 -0.0703 -1.3340 C.3 1 noname 0.0604 6 C2 5.2237 1.5780 0.2042 C.3 1 noname 0.0290 7 C3 6.1684 0.9954 2.5743 C.3 1 noname 0.0290 8 C4 5.0228 3.0176 0.7430 C.3 1 noname 0.0128 9 C5 5.0323 1.8972 3.1075 C.3 1 noname 0.0128 10 N2 4.7543 3.0877 2.2170 N.3 1 noname -0.2963 11 C6 5.4031 4.3294 2.7040 C.3 1 noname 0.0251 12 C7 4.9148 4.7907 4.0218 C.2 1 noname -0.0289 13 C8 5.8003 4.8133 5.1083 C.2 1 noname 0.0174 14 C9 3.5535 5.1108 4.2121 C.2 1 noname 0.0032 15 N3 5.2983 5.0483 6.3535 N.2 1 noname -0.2451 16 C10 3.0154 5.3418 5.5056 C.2 1 noname 0.0136 17 C11 3.9646 5.2344 6.5818 C.2 1 noname 0.0634 18 C12 1.6051 5.5542 5.6688 C.2 1 noname 0.0827 19 N4 3.5978 5.1470 7.8812 N.3 1 noname 0.0237 20 N5 1.0646 5.7572 6.9146 N.2 1 noname -0.2172 21 N6 0.7519 5.5485 4.5841 N.2 1 noname -0.2385 22 C13 3.2358 3.9678 8.4694 C.2 1 noname 0.0371 23 C14 -0.2721 5.9709 7.0811 C.2 1 noname 0.0964 24 C15 -0.5871 5.7621 4.7298 C.2 1 noname 0.0686 25 C16 2.8536 3.9910 9.8419 C.2 1 noname 0.0181 26 C17 3.2090 2.6985 7.8168 C.2 1 noname 0.0181 27 N7 -1.0787 5.9819 5.9840 N.2 1 noname -0.2274 28 N8 -0.7833 6.1668 8.3042 N.3 1 noname -0.0771 29 C18 -1.4746 5.7560 3.5705 C.3 1 noname 0.0696 30 N9 2.4790 2.8342 10.4945 N.2 1 noname -0.2209 31 N10 2.8320 1.5850 8.5017 N.2 1 noname -0.2209 32 C19 2.4687 1.6385 9.8246 C.2 1 noname 0.0298 33 H1 7.2638 -1.1471 -1.5020 H 1 noname 0.0440 34 H2 6.3457 0.3684 -1.6711 H 1 noname 0.0440 35 H3 8.1118 0.3684 -1.8923 H 1 noname 0.0440 36 H4 5.8541 1.6678 -0.6804 H 1 noname 0.0458 37 H5 4.2286 1.1407 0.1223 H 1 noname 0.0458 38 H6 6.0966 0.0468 3.1063 H 1 noname 0.0458 39 H7 7.0871 1.5799 2.6239 H 1 noname 0.0458 40 H8 5.9720 3.5346 0.6017 H 1 noname 0.0444 41 H9 4.1182 3.4000 0.2703 H 1 noname 0.0444 42 H10 4.1242 1.2949 3.0839 H 1 noname 0.0444 43 H11 5.3862 2.3130 4.0509 H 1 noname 0.0444 44 H12 6.4537 4.0783 2.8498 H 1 noname 0.0481 45 H13 5.1223 5.1089 1.9957 H 1 noname 0.0481 46 H14 6.8709 4.6494 4.9858 H 1 noname 0.0843 47 H15 2.9029 5.1812 3.3404 H 1 noname 0.0635 48 H16 3.5940 5.9934 8.4324 H 1 noname 0.1358 49 H17 2.8476 4.9214 10.4097 H 1 noname 0.0857 50 H18 3.4835 2.5765 6.7690 H 1 noname 0.0857 51 H19 -0.1690 6.2407 9.1025 H 1 noname 0.1273 52 H20 -1.7830 6.2407 8.4278 H 1 noname 0.1273 53 H21 -1.6928 4.7269 3.2854 H 1 noname 0.0312 54 H22 -2.4034 6.2683 3.8213 H 1 noname 0.0312 55 H23 -0.9900 6.2683 2.7393 H 1 noname 0.0312 56 H24 2.1710 0.7282 10.3450 H 1 noname 0.1061 @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 5 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 11 44 1 48 11 45 1 49 13 46 1 50 14 47 1 51 19 48 1 52 25 49 1 53 26 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1