@MOLECULE 50058748 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 5.7095 -2.3147 -0.7498 S 1 noname -0.0981 2 O1 5.1755 -2.0563 -2.2249 O.2 1 noname -0.1953 3 O2 6.9906 -3.2547 -0.8070 O.2 1 noname -0.1953 4 N1 6.1213 -0.8494 -0.0386 N.3 1 noname 0.0955 5 C1 4.4726 -3.0820 0.1852 C.2 1 noname 0.0068 6 C2 7.1148 -0.2791 -0.7337 C.2 1 noname 0.0413 7 C3 4.5996 -3.1707 1.5665 C.2 1 noname 0.0243 8 C4 3.3517 -3.6099 -0.4450 C.2 1 noname 0.0243 9 C5 8.4910 -0.5057 -0.4516 C.2 1 noname 0.0688 10 C6 6.8936 0.6018 -1.8135 C.2 1 noname -0.0025 11 C7 3.6058 -3.7872 2.3177 C.2 1 noname -0.0054 12 C8 2.3578 -4.2264 0.3062 C.2 1 noname -0.0054 13 O3 8.8127 -1.3339 0.5648 O.3 1 noname -0.2398 14 N2 9.5094 0.0817 -1.1685 N.2 1 noname -0.2225 15 C9 7.9211 1.2449 -2.5966 C.2 1 noname -0.0180 16 C10 2.4849 -4.3150 1.6876 C.2 1 noname 0.0296 17 C11 8.9228 -0.5868 1.7674 C.3 1 noname 0.0441 18 C12 9.2726 0.9313 -2.2101 C.2 1 noname 0.0041 19 C13 7.6185 2.1447 -3.6975 C.2 1 noname 0.0044 20 O4 1.5196 -4.9138 2.4171 O.3 1 noname -0.2737 21 C14 8.6727 2.7691 -4.4552 C.2 1 noname 0.0254 22 C15 6.2684 2.4451 -4.0799 C.2 1 noname -0.0052 23 C16 0.5531 -3.9489 2.8061 C.3 1 noname 0.0423 24 N3 8.4161 3.6022 -5.4925 N.2 1 noname -0.2051 25 C17 6.0104 3.3001 -5.1542 C.2 1 noname -0.0022 26 C18 7.1328 3.8613 -5.8394 C.2 1 noname 0.0507 27 C19 4.7130 3.6105 -5.5863 C.2 1 noname 0.0317 28 N4 6.9339 4.6856 -6.8930 N.2 1 noname -0.2112 29 N5 4.6134 4.4438 -6.6608 N.2 1 noname -0.2391 30 C20 3.5313 3.0700 -4.9207 C.3 1 noname 0.0399 31 C21 5.6825 4.9848 -7.3194 C.2 1 noname 0.0928 32 N6 5.4963 5.7970 -8.3688 N.3 1 noname -0.0783 33 H1 5.7886 -0.3374 0.7659 H 1 noname 0.1507 34 H2 5.4786 -2.7567 2.0607 H 1 noname 0.0640 35 H3 3.2521 -3.5403 -1.5282 H 1 noname 0.0640 36 H4 5.8508 0.8003 -2.0611 H 1 noname 0.0648 37 H5 3.7054 -3.8567 3.4009 H 1 noname 0.0650 38 H6 1.4789 -4.6403 -0.1879 H 1 noname 0.0650 39 H7 9.0002 -1.2696 2.6135 H 1 noname 0.0535 40 H8 9.8126 0.0413 1.7247 H 1 noname 0.0535 41 H9 8.0400 0.0413 1.8870 H 1 noname 0.0535 42 H10 10.1407 1.3487 -2.7201 H 1 noname 0.0846 43 H11 9.7261 2.6013 -4.2306 H 1 noname 0.0846 44 H12 5.4223 2.0152 -3.5438 H 1 noname 0.0638 45 H13 0.5050 -3.9010 3.8940 H 1 noname 0.0535 46 H14 0.8350 -2.9728 2.4115 H 1 noname 0.0535 47 H15 -0.4226 -4.2325 2.4115 H 1 noname 0.0535 48 H16 3.6632 3.1303 -3.8404 H 1 noname 0.0296 49 H17 2.6540 3.6473 -5.2124 H 1 noname 0.0296 50 H18 3.3944 2.0287 -5.2124 H 1 noname 0.0296 51 H19 4.5649 6.1031 -8.6115 H 1 noname 0.1273 52 H20 6.2874 6.1031 -8.9171 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 18 1 21 16 20 1 22 19 21 1 23 19 22 2 24 20 23 1 25 21 24 2 26 22 25 1 27 24 26 1 28 25 27 2 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 29 31 2 35 31 32 1 36 4 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 17 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 30 48 1 52 30 49 1 53 30 50 1 54 32 51 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1