@MOLECULE DB02848 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 1.4157 -7.6223 -2.8326 S.3 1 noname -0.1814 2 C1 2.7065 -6.8613 -1.8917 C.2 1 noname 0.0869 3 C2 0.1678 -6.3681 -2.8923 C.2 1 noname 0.0525 4 N1 2.0311 -5.7491 -1.5220 N.2 1 noname -0.1948 5 C3 4.0703 -7.2965 -1.6049 C.3 1 noname 0.0950 6 C4 0.7404 -5.4748 -1.9398 C.2 1 noname 0.0531 7 O1 4.7841 -7.4500 -2.8228 O.3 1 noname -0.3891 8 C5 -0.0009 -4.4327 -1.2690 C.2 1 noname -0.0303 9 C6 0.6375 -3.3142 -0.6055 C.2 1 noname -0.0288 10 C7 -1.4176 -4.6195 -1.0956 C.2 1 noname -0.0531 11 C8 -0.1481 -2.4484 0.2214 C.2 1 noname -0.0222 12 C9 -2.2201 -3.7888 -0.2685 C.2 1 noname -0.0537 13 N2 0.4506 -1.3685 0.8415 N.3 1 noname 0.0046 14 C10 -1.5471 -2.7393 0.3895 C.2 1 noname -0.0461 15 C11 -0.2302 -0.5398 1.6945 C.2 1 noname 0.0375 16 N3 -1.0214 0.4066 1.1162 N.2 1 noname -0.2422 17 C12 -0.3878 -0.8764 3.0748 C.2 1 noname -0.0126 18 C13 -2.1034 0.9560 1.7367 C.2 1 noname 0.0408 19 C14 -1.5352 -0.2692 3.7062 C.2 1 noname 0.0464 20 C15 0.4642 -1.7595 3.8021 C.2 1 noname 0.0267 21 N4 -2.3649 0.5627 3.0114 N.2 1 noname -0.2519 22 C16 -1.8148 -0.5153 5.0852 C.2 1 noname 0.0381 23 C17 0.1713 -2.0007 5.1760 C.2 1 noname 0.0457 24 C18 -0.9549 -1.3958 5.8047 C.2 1 noname 0.0604 25 O2 0.9741 -2.8154 5.8931 O.3 1 noname -0.2633 26 O3 -1.2121 -1.6608 7.1032 O.3 1 noname -0.2608 27 C19 0.4992 -4.1504 5.7991 C.3 1 noname 0.0507 28 C20 -0.5412 -0.7138 7.9214 C.3 1 noname 0.0507 29 C21 1.4090 -5.0737 6.6118 C.3 1 noname -0.0410 30 C22 -0.8327 -1.0141 9.3931 C.3 1 noname -0.0410 31 H1 -0.7708 -6.1820 -3.4142 H 1 noname 0.0763 32 H2 4.5605 -6.4877 -1.0630 H 1 noname 0.0640 33 H3 4.0061 -8.2898 -1.1607 H 1 noname 0.0640 34 H4 4.8955 -8.3844 -3.0128 H 1 noname 0.2106 35 H5 1.7039 -3.1248 -0.7279 H 1 noname 0.0646 36 H6 -1.9113 -5.4371 -1.6209 H 1 noname 0.0629 37 H7 -3.2914 -3.9476 -0.1458 H 1 noname 0.0623 38 H8 1.4262 -1.1769 0.6639 H 1 noname 0.1357 39 H9 -2.1395 -2.1205 1.0635 H 1 noname 0.0639 40 H10 -2.7373 1.6844 1.2311 H 1 noname 0.1062 41 H11 1.3170 -2.2377 3.3203 H 1 noname 0.0659 42 H12 -2.6646 -0.0421 5.5770 H 1 noname 0.0674 43 H13 -0.4833 -4.1434 6.2712 H 1 noname 0.0569 44 H14 0.5966 -4.4203 4.7476 H 1 noname 0.0569 45 H15 0.5218 -0.8802 7.7470 H 1 noname 0.0569 46 H16 -0.9891 0.2497 7.6783 H 1 noname 0.0569 47 H17 1.2419 -4.9042 7.6755 H 1 noname 0.0254 48 H18 1.1827 -6.1121 6.3694 H 1 noname 0.0254 49 H19 2.4506 -4.8628 6.3694 H 1 noname 0.0254 50 H20 -0.8627 -2.0931 9.5447 H 1 noname 0.0254 51 H21 -0.0485 -0.5816 10.0144 H 1 noname 0.0254 52 H22 -1.7945 -0.5816 9.6686 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 2 24 19 21 1 25 20 23 1 26 22 24 1 27 23 25 1 28 23 24 2 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 3 31 1 35 5 32 1 36 5 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 18 40 1 44 20 41 1 45 22 42 1 46 27 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 29 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1