@MOLECULE 72941792 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6557 -2.6114 -0.3175 S 1 noname -0.0187 2 O1 -1.8821 -1.6531 -0.7294 O.2 1 noname -0.1675 3 O2 -0.5006 -2.4277 1.2819 O.2 1 noname -0.1675 4 O3 -4.0737 -5.7487 1.5990 O.3 1 noname -0.2258 5 O4 -2.9005 -7.3481 1.5238 O.2 1 noname -0.2570 6 N1 1.0053 0.1719 -1.5039 N.3 1 noname -0.0926 7 N2 0.8245 -2.1909 -1.0553 N.2 1 noname -0.0917 8 N3 2.6222 -1.2936 -1.9130 N.3 1 noname 0.0503 9 N4 -0.6317 -4.1202 -3.0425 N.3 1 noname -0.0126 10 N5 -3.5414 -6.6315 0.8658 N.2 1 noname -0.2117 11 N6 2.5375 -1.7385 -4.2597 N.1 1 noname -0.1722 12 C1 -0.6670 2.8849 -2.2240 C.3 1 noname -0.0520 13 C2 0.8203 3.2496 -2.3156 C.3 1 noname -0.0520 14 C3 1.6384 2.6488 -1.1574 C.3 1 noname -0.0399 15 C4 -0.9471 1.4248 -2.6972 C.3 1 noname -0.0399 16 C5 -0.3978 0.4625 -1.6337 C.3 1 noname 0.0055 17 C6 2.0453 1.1691 -1.4432 C.3 1 noname 0.0055 18 C7 1.4075 -1.1052 -1.4601 C.2 1 noname -0.0293 19 C8 -1.3175 -4.2130 -0.7040 C.2 1 noname 0.0337 20 C9 -1.2044 -4.8005 -2.0117 C.2 1 noname 0.0460 21 C10 -2.1455 -4.8252 0.2903 C.2 1 noname 0.0680 22 C11 -1.8063 -6.0587 -2.3050 C.2 1 noname -0.0182 23 C12 -2.7773 -6.0565 -0.0223 C.2 1 noname 0.0177 24 C13 -2.5889 -6.6742 -1.2932 C.2 1 noname 0.0264 25 C14 -1.2580 -3.2142 -3.8584 C.2 1 noname -0.0346 26 C15 2.5782 -1.5248 -3.1325 C.1 1 noname 0.0368 27 C16 -0.4320 -2.5645 -4.8347 C.2 1 noname -0.0658 28 C17 -2.6681 -2.9102 -3.7678 C.2 1 noname -0.0692 29 C18 -1.0078 -1.6022 -5.7236 C.2 1 noname -0.0611 30 C19 -3.2521 -1.9525 -4.6493 C.2 1 noname -0.0656 31 C20 -2.4064 -1.3165 -5.6105 C.2 1 noname -0.0900 32 C21 -0.1870 -0.9264 -6.7242 C.3 1 noname -0.0017 33 H1 0.9293 4.3342 -2.3131 H 1 noname 0.0267 34 H2 1.1990 2.8027 -3.2348 H 1 noname 0.0267 35 H3 -1.2496 3.5806 -2.8278 H 1 noname 0.0267 36 H4 -0.9574 3.0036 -1.1801 H 1 noname 0.0267 37 H5 1.0543 2.6940 -0.2383 H 1 noname 0.0280 38 H6 2.5611 3.2249 -1.0870 H 1 noname 0.0280 39 H7 -2.0220 1.2764 -2.8010 H 1 noname 0.0280 40 H8 -0.4576 1.2821 -3.6606 H 1 noname 0.0280 41 H9 2.6435 1.1261 -2.3534 H 1 noname 0.0435 42 H10 2.7162 0.8248 -0.6561 H 1 noname 0.0435 43 H11 -0.9609 -0.4704 -1.6622 H 1 noname 0.0435 44 H12 -0.6990 0.9046 -0.6840 H 1 noname 0.0435 45 H13 3.0245 -2.0482 -1.4551 H 1 noname 0.1488 46 H14 -2.2781 -4.3867 1.2017 H 1 noname 0.0674 47 H15 -0.1069 -4.7323 -3.5818 H 1 noname 0.1342 48 H16 -1.6785 -6.5033 -3.2141 H 1 noname 0.0641 49 H17 -3.0255 -7.5770 -1.4794 H 1 noname 0.0656 50 H18 0.5615 -2.7875 -4.8950 H 1 noname 0.0642 51 H19 -3.2467 -3.3813 -3.0723 H 1 noname 0.0639 52 H20 -4.2456 -1.7277 -4.5951 H 1 noname 0.0623 53 H21 -2.8170 -0.6297 -6.2431 H 1 noname 0.0625 54 H22 0.2500 -1.6658 -7.3954 H 1 noname 0.0279 55 H23 -0.8070 -0.2371 -7.2974 H 1 noname 0.0279 56 H24 0.6088 -0.3718 -6.2270 H 1 noname 0.0279 57 H25 -4.6475 -6.1805 2.2658 H 1 noname 0.2597 58 H26 -4.2097 -7.1208 0.4320 H 1 noname 0.2774 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 19 1 5 4 10 1 6 4 57 1 7 5 10 2 8 6 16 1 9 6 17 1 10 6 18 1 11 7 18 2 12 8 18 1 13 8 26 1 14 8 45 1 15 9 20 1 16 9 25 1 17 9 47 1 18 10 23 1 19 10 58 1 20 11 26 3 21 12 13 1 22 12 15 1 23 12 35 1 24 12 36 1 25 13 14 1 26 13 33 1 27 13 34 1 28 14 17 1 29 14 37 1 30 14 38 1 31 15 16 1 32 15 39 1 33 15 40 1 34 16 43 1 35 16 44 1 36 17 41 1 37 17 42 1 38 19 20 2 39 19 21 1 40 20 22 1 41 21 23 2 42 21 46 1 43 22 24 2 44 22 48 1 45 23 24 1 46 24 49 1 47 25 27 1 48 25 28 2 49 27 29 2 50 27 50 1 51 28 30 1 52 28 51 1 53 29 31 1 54 29 32 1 55 30 31 2 56 30 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1