@MOLECULE 127472 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 3.9451 -8.7552 -0.7410 S 1 noname -0.0311 2 O1 4.9214 -8.5955 0.5039 O.2 1 noname -0.1967 3 O2 4.7873 -9.1656 -2.0257 O.2 1 noname -0.1967 4 C1 3.1371 -7.2543 -1.0364 C.2 1 noname 0.0201 5 C2 2.7274 -10.0330 -0.3884 C.3 1 noname 0.0505 6 C3 3.7653 -6.0354 -0.6188 C.2 1 noname 0.0200 7 C4 1.8623 -7.2712 -1.6902 C.2 1 noname 0.0200 8 C5 3.0823 -4.7969 -0.8638 C.2 1 noname -0.0118 9 C6 1.1932 -6.0287 -1.9258 C.2 1 noname -0.0118 10 C7 1.7855 -4.7773 -1.5104 C.2 1 noname 0.0032 11 C8 1.1090 -3.5268 -1.7230 C.2 1 noname 0.0250 12 N1 1.8617 -2.3884 -1.8995 N.2 1 noname -0.2173 13 C9 -0.3142 -3.4054 -1.7311 C.2 1 noname -0.0023 14 C10 1.3299 -1.1367 -2.0565 C.2 1 noname 0.0539 15 C11 -0.9179 -2.1444 -1.8928 C.2 1 noname 0.0044 16 C12 -0.1004 -1.0049 -2.0440 C.2 1 noname 0.0277 17 C13 2.0567 0.0665 -2.1939 C.2 1 noname 0.0660 18 N2 -0.6997 0.2244 -2.1513 N.2 1 noname -0.2299 19 N3 3.3748 0.3452 -2.2309 N.3 1 noname -0.0966 20 C14 1.3924 1.2973 -2.2870 C.2 1 noname 0.0538 21 C15 -0.0174 1.3988 -2.2714 C.2 1 noname 0.0380 22 C16 3.4870 1.6900 -2.3025 C.2 1 noname 0.1315 23 C17 4.4079 -0.6450 -2.2177 C.3 1 noname 0.0261 24 N4 2.2900 2.2774 -2.3509 N.3 1 noname -0.1028 25 O3 4.5747 2.3057 -2.3210 O.2 1 noname -0.2509 26 C18 4.6654 -1.1971 -0.7803 C.3 1 noname -0.0232 27 C19 5.6523 -0.3123 -3.0862 C.3 1 noname -0.0232 28 C20 2.0287 3.6594 -2.4499 C.3 1 noname 0.0008 29 C21 6.1596 -1.5025 -0.4493 C.3 1 noname 0.0073 30 C22 6.7851 0.3028 -2.2098 C.3 1 noname 0.0073 31 N5 7.1122 -0.4741 -0.9720 N.3 1 noname -0.0711 32 C23 8.2654 -0.2468 -0.3286 C.2 1 noname 0.0404 33 O4 9.0642 0.6115 -0.7619 O.2 1 noname -0.2964 34 C24 8.5890 -1.0016 0.8786 C.3 1 noname 0.0097 35 H1 2.6205 -10.1453 0.6905 H 1 noname 0.0430 36 H2 1.7679 -9.7499 -0.8211 H 1 noname 0.0430 37 H3 3.0565 -10.9778 -0.8211 H 1 noname 0.0430 38 H4 4.7380 -6.0499 -0.1272 H 1 noname 0.0639 39 H5 1.4098 -8.2123 -2.0027 H 1 noname 0.0639 40 H6 3.5526 -3.8629 -0.5562 H 1 noname 0.0630 41 H7 0.2246 -6.0356 -2.4256 H 1 noname 0.0630 42 H8 -0.9468 -4.2851 -1.6125 H 1 noname 0.0646 43 H9 -2.0039 -2.0514 -1.9008 H 1 noname 0.0646 44 H10 -0.5559 2.3434 -2.3487 H 1 noname 0.0857 45 H11 3.9254 -1.4380 -2.7891 H 1 noname 0.0477 46 H12 4.3732 -0.3956 -0.1019 H 1 noname 0.0296 47 H13 4.1541 -2.1589 -0.7399 H 1 noname 0.0296 48 H14 6.0306 -1.2632 -3.4614 H 1 noname 0.0296 49 H15 5.3427 0.4649 -3.7850 H 1 noname 0.0296 50 H16 1.9480 4.0864 -1.4503 H 1 noname 0.0404 51 H17 2.8426 4.1454 -2.9880 H 1 noname 0.0404 52 H18 1.0936 3.8148 -2.9880 H 1 noname 0.0404 53 H19 6.2562 -1.4530 0.6353 H 1 noname 0.0436 54 H20 6.4157 -2.4207 -0.9779 H 1 noname 0.0436 55 H21 7.6937 0.2663 -2.8109 H 1 noname 0.0436 56 H22 6.4092 1.2598 -1.8478 H 1 noname 0.0436 57 H23 8.5319 -2.0691 0.6658 H 1 noname 0.0324 58 H24 9.5979 -0.7496 1.2052 H 1 noname 0.0324 59 H25 7.8786 -0.7496 1.6660 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 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 2 18 15 16 1 19 16 18 2 20 17 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 20 21 2 27 22 25 2 28 22 24 1 29 23 26 1 30 23 27 1 31 24 28 1 32 26 29 1 33 27 30 1 34 29 31 1 35 30 31 1 36 31 32 1 37 32 33 2 38 32 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 13 42 1 47 15 43 1 48 21 44 1 49 23 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 34 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1