@MOLECULE DB02118 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9673 2.4077 2.5292 S 1 noname -0.0365 2 O1 -2.2162 3.4141 3.7532 O.2 1 noname -0.1879 3 O2 -2.2333 3.1733 1.1445 O.2 1 noname -0.1879 4 N1 -0.3354 1.8840 2.5584 N.3 1 noname 0.0894 5 C1 -2.8284 0.7771 2.6787 C.3 1 noname 0.0985 6 C2 -0.3474 0.5306 2.6150 C.2 1 noname -0.0118 7 C3 0.3023 2.3969 3.7066 C.3 1 noname 0.0100 8 C4 -1.6309 -0.0991 2.7031 C.2 1 noname -0.0266 9 C5 0.8719 -0.1957 2.5915 C.2 1 noname -0.0381 10 C6 -1.7175 -1.5136 2.8436 C.2 1 noname -0.0360 11 C7 0.7657 -1.6009 2.7152 C.2 1 noname -0.0452 12 C8 -0.4986 -2.2550 2.8807 C.2 1 noname -0.0516 13 C9 -0.6134 -3.7342 3.0779 C.3 1 noname 0.0964 14 O3 -0.4404 -4.3570 1.7654 O.3 1 noname -0.3628 15 C10 0.4075 -4.3205 4.1255 C.3 1 noname 0.0368 16 C11 -0.3757 -5.8115 1.7085 C.3 1 noname 0.1213 17 N2 0.6397 -5.7795 3.9232 N.3 1 noname -0.0565 18 C12 0.8537 -6.2536 2.5321 C.2 1 noname 0.0571 19 C13 0.6554 -6.6754 5.0118 C.3 1 noname 0.0311 20 O4 1.8423 -6.8903 2.1080 O.2 1 noname -0.2858 21 C14 -0.6942 -7.1806 5.2459 C.2 1 noname -0.0485 22 C15 -0.9500 -8.5443 5.1623 C.2 1 noname -0.0530 23 C16 -1.7233 -6.2980 5.5523 C.2 1 noname -0.0530 24 C17 -2.2349 -9.0254 5.3852 C.2 1 noname -0.0594 25 C18 -3.0083 -6.7790 5.7751 C.2 1 noname -0.0594 26 C19 -3.2641 -8.1427 5.6916 C.2 1 noname -0.0613 27 H1 -3.3076 0.6595 3.6506 H 1 noname 0.0529 28 H2 -3.3710 0.5204 1.7688 H 1 noname 0.0529 29 H3 0.6481 1.5717 4.3292 H 1 noname 0.0413 30 H4 1.1540 3.0076 3.4070 H 1 noname 0.0413 31 H5 -0.4021 3.0076 4.2712 H 1 noname 0.0413 32 H6 1.8374 0.2988 2.4842 H 1 noname 0.0639 33 H7 -2.6839 -2.0118 2.9201 H 1 noname 0.0630 34 H8 1.6798 -2.1938 2.6822 H 1 noname 0.0627 35 H9 -1.6223 -3.9426 3.4340 H 1 noname 0.0668 36 H10 1.3715 -3.8485 3.9361 H 1 noname 0.0466 37 H11 -0.0558 -4.2383 5.1088 H 1 noname 0.0466 38 H12 -1.2709 -6.1762 2.2123 H 1 noname 0.0664 39 H13 -0.1952 -6.0678 0.6646 H 1 noname 0.0664 40 H14 1.2699 -7.5203 4.7009 H 1 noname 0.0486 41 H15 0.9389 -6.0875 5.8848 H 1 noname 0.0486 42 H16 -0.1430 -9.2365 4.9220 H 1 noname 0.0626 43 H17 -1.5227 -5.2286 5.6179 H 1 noname 0.0626 44 H18 -2.4355 -10.0948 5.3196 H 1 noname 0.0622 45 H19 -3.8153 -6.0868 6.0154 H 1 noname 0.0622 46 H20 -4.2717 -8.5199 5.8663 H 1 noname 0.0622 @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 5 8 1 8 6 9 1 9 6 8 2 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 13 12 1 15 13 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 18 1 22 18 20 2 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 5 27 1 31 5 28 1 32 7 29 1 33 7 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 13 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 19 40 1 44 19 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1