@MOLECULE 118984395 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0615 -0.2241 0.0224 S 1 noname -0.0596 2 O1 1.1555 0.2549 -0.0562 O.2 1 noname -0.2965 3 O2 -3.6574 -0.0443 0.1318 O.2 1 noname -0.1921 4 O3 -1.5221 0.2340 1.4706 O.2 1 noname -0.1921 5 O4 -1.7601 -5.1809 -0.1563 O.3 1 noname -0.3866 6 N1 -1.7316 -2.0032 -0.1392 N.3 1 noname 0.0121 7 C1 -0.1474 0.8148 -2.0764 C.3 1 noname 0.0519 8 C2 0.4966 1.9621 -2.9753 C.3 1 noname -0.0183 9 C3 1.5705 0.9100 -3.4563 C.3 1 noname -0.0283 10 C4 -0.5251 -0.2783 -3.1182 C.3 1 noname -0.0385 11 C5 0.7030 -0.2265 -4.0862 C.3 1 noname -0.0484 12 C6 2.2559 0.3386 -2.1772 C.3 1 noname 0.0101 13 C7 1.0716 0.3972 -1.2973 C.2 1 noname 0.1385 14 C8 -1.4415 1.0368 -1.2300 C.3 1 noname 0.0846 15 C9 1.0378 3.2602 -2.2824 C.3 1 noname -0.0586 16 C10 -0.3347 2.7048 -4.0846 C.3 1 noname -0.0586 17 C11 -2.5105 -2.9659 -1.0394 C.3 1 noname 0.0545 18 C12 -0.4205 -2.4215 0.4120 C.3 1 noname 0.0051 19 C13 -1.9393 -4.4498 -1.3772 C.3 1 noname 0.0957 20 C14 -3.9281 -3.1051 -0.4125 C.3 1 noname -0.0453 21 C15 -0.6437 -4.6165 -2.1449 C.2 1 noname -0.0418 22 C16 0.1328 -5.8119 -2.2652 C.2 1 noname -0.0486 23 C17 -0.0972 -3.4877 -2.7654 C.2 1 noname -0.0486 24 C18 1.4171 -5.7792 -2.8612 C.2 1 noname -0.0583 25 C19 1.2801 -3.3652 -2.9863 C.2 1 noname -0.0583 26 C20 2.0184 -4.5404 -3.1385 C.2 1 noname -0.0610 27 H1 2.3456 1.2819 -4.1319 H 1 noname 0.0313 28 H2 -1.4237 0.0261 -3.6547 H 1 noname 0.0277 29 H3 -0.6515 -1.2374 -2.6160 H 1 noname 0.0277 30 H4 0.3707 0.0778 -5.0787 H 1 noname 0.0270 31 H5 1.2779 -1.1521 -4.1149 H 1 noname 0.0270 32 H6 2.5314 -0.7022 -2.3468 H 1 noname 0.0349 33 H7 3.0761 0.9164 -1.7512 H 1 noname 0.0349 34 H8 -2.2602 1.3284 -1.8878 H 1 noname 0.0488 35 H9 -1.2094 1.9014 -0.6081 H 1 noname 0.0488 36 H10 0.2955 3.4465 -4.5753 H 1 noname 0.0236 37 H11 1.4411 3.9342 -3.0382 H 1 noname 0.0236 38 H12 0.2245 3.7547 -1.7514 H 1 noname 0.0236 39 H13 1.8242 2.9941 -1.5761 H 1 noname 0.0236 40 H14 -1.1902 3.2010 -3.6264 H 1 noname 0.0236 41 H15 -0.6855 1.9817 -4.8209 H 1 noname 0.0236 42 H16 -2.6657 -2.4190 -1.9777 H 1 noname 0.0509 43 H17 -0.2964 -3.4962 0.2786 H 1 noname 0.0408 44 H18 -0.3792 -2.1801 1.4742 H 1 noname 0.0408 45 H19 0.3781 -1.8957 -0.1113 H 1 noname 0.0408 46 H20 -2.6768 -4.9907 -1.9737 H 1 noname 0.0668 47 H21 -4.5281 -3.7842 -1.0182 H 1 noname 0.0248 48 H22 -4.4083 -2.1271 -0.3794 H 1 noname 0.0248 49 H23 -3.8407 -3.5013 0.5991 H 1 noname 0.0248 50 H24 -2.6202 -5.2591 0.3069 H 1 noname 0.2109 51 H25 -0.2010 -6.7169 -1.9217 H 1 noname 0.0626 52 H26 -0.6919 -2.7630 -3.0897 H 1 noname 0.0626 53 H27 1.9260 -6.6373 -3.0784 H 1 noname 0.0622 54 H28 1.7380 -2.4536 -3.0779 H 1 noname 0.0622 55 H29 2.9670 -4.4805 -3.4865 H 1 noname 0.0622 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 14 1 5 2 13 2 6 5 19 1 7 5 50 1 8 6 17 1 9 6 18 1 10 7 8 1 11 7 10 1 12 7 13 1 13 7 14 1 14 8 9 1 15 8 15 1 16 8 16 1 17 9 11 1 18 9 12 1 19 9 27 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 30 1 24 11 31 1 25 12 13 1 26 12 32 1 27 12 33 1 28 14 34 1 29 14 35 1 30 15 37 1 31 15 38 1 32 15 39 1 33 16 36 1 34 16 40 1 35 16 41 1 36 17 19 1 37 17 20 1 38 17 42 1 39 18 43 1 40 18 44 1 41 18 45 1 42 19 21 1 43 19 46 1 44 20 47 1 45 20 48 1 46 20 49 1 47 21 22 2 48 21 23 1 49 22 24 1 50 22 51 1 51 23 25 2 52 23 52 1 53 24 26 2 54 24 53 1 55 25 26 1 56 25 54 1 57 26 55 1 @SUBSTRUCTURE 1 noname 1