@MOLECULE 72941628 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6827 2.7367 -3.4594 S 1 noname -0.0809 2 S2 3.3042 -0.7868 -1.8379 S 1 noname -0.0266 3 O1 -1.2507 3.7937 -4.5862 O.2 1 noname -0.1988 4 O2 -2.8229 1.7852 -4.0890 O.2 1 noname -0.1988 5 O3 4.0774 -0.0923 -0.6346 O.2 1 noname -0.1963 6 O4 4.2751 -0.9098 -3.0910 O.2 1 noname -0.1963 7 N1 -2.9105 -1.8110 0.7046 N.3 1 noname -0.3033 8 N2 -0.8450 2.2113 -0.5930 N.3 1 noname 0.0103 9 C1 -2.1241 -0.7392 1.3914 C.3 1 noname 0.0106 10 C2 -2.7923 -0.1074 2.6602 C.3 1 noname -0.0374 11 C3 -1.9143 0.2827 0.2858 C.3 1 noname -0.0239 12 C4 -3.8992 -0.9785 3.3029 C.3 1 noname -0.0506 13 C5 -4.4038 -1.8744 0.8375 C.3 1 noname -0.0018 14 C6 -4.9313 -1.5385 2.2667 C.3 1 noname -0.0403 15 C7 -0.9447 1.4538 0.6162 C.3 1 noname 0.0097 16 C8 -2.3369 -3.1172 1.0245 C.3 1 noname -0.0130 17 C9 0.0400 1.6732 -1.5856 C.2 1 noname 0.0606 18 C10 -1.8238 3.2447 -0.7505 C.2 1 noname 0.0375 19 C11 -0.3013 1.7454 -2.9832 C.2 1 noname 0.0410 20 C12 -2.3523 3.5641 -2.0516 C.2 1 noname 0.0103 21 C13 1.2309 0.8964 -1.2666 C.2 1 noname 0.0345 22 C14 -2.4126 3.9759 0.3594 C.2 1 noname -0.0363 23 C15 0.3796 1.0184 -4.0096 C.2 1 noname 0.0320 24 C16 1.9274 0.1690 -2.2668 C.2 1 noname 0.0399 25 C17 -3.4064 4.5022 -2.2822 C.2 1 noname 0.0088 26 C18 1.4957 0.2243 -3.6213 C.2 1 noname 0.0111 27 C19 -3.4531 4.9192 0.1625 C.2 1 noname -0.0296 28 C20 -3.9394 5.1823 -1.1512 C.2 1 noname -0.0612 29 C21 2.7623 -2.4280 -1.3353 C.3 1 noname 0.0505 30 H1 -1.1339 -1.1515 1.6543 H 1 noname 0.0467 31 H2 -3.2011 0.8707 2.4066 H 1 noname 0.0282 32 H3 -2.0255 0.1113 3.4033 H 1 noname 0.0282 33 H4 -2.8785 0.6857 -0.0242 H 1 noname 0.0296 34 H5 -1.4871 -0.2230 -0.5802 H 1 noname 0.0296 35 H6 -4.4243 -0.3976 4.0611 H 1 noname 0.0267 36 H7 -3.3972 -1.8439 3.7355 H 1 noname 0.0267 37 H8 -4.8619 -1.2006 0.1134 H 1 noname 0.0430 38 H9 -4.7493 -2.8754 0.5791 H 1 noname 0.0430 39 H10 -5.7770 -0.8551 2.1905 H 1 noname 0.0279 40 H11 -5.3090 -2.4588 2.7124 H 1 noname 0.0279 41 H12 -1.3790 2.0752 1.3994 H 1 noname 0.0439 42 H13 0.0091 1.0066 0.8964 H 1 noname 0.0439 43 H14 -2.9098 -3.8979 0.5242 H 1 noname 0.0394 44 H15 -2.3717 -3.2751 2.1024 H 1 noname 0.0394 45 H16 -1.3016 -3.1522 0.6853 H 1 noname 0.0394 46 H17 1.5707 0.8750 -0.3051 H 1 noname 0.0656 47 H18 -2.0683 3.8061 1.3044 H 1 noname 0.0639 48 H19 0.0772 1.0670 -4.9826 H 1 noname 0.0640 49 H20 -3.7628 4.6775 -3.2217 H 1 noname 0.0639 50 H21 1.9955 -0.3154 -4.3280 H 1 noname 0.0639 51 H22 -3.8539 5.4099 0.9619 H 1 noname 0.0623 52 H23 -4.6818 5.8693 -1.2829 H 1 noname 0.0623 53 H24 1.6729 -2.4634 -1.3245 H 1 noname 0.0430 54 H25 3.1428 -3.1678 -2.0396 H 1 noname 0.0430 55 H26 3.1428 -2.6466 -0.3376 H 1 noname 0.0430 @BOND 1 1 3 2 2 1 4 2 3 1 19 1 4 1 20 1 5 2 5 2 6 2 6 2 7 2 24 1 8 2 29 1 9 7 9 1 10 7 13 1 11 7 16 1 12 8 15 1 13 8 17 1 14 8 18 1 15 9 10 1 16 9 11 1 17 9 30 1 18 10 12 1 19 10 31 1 20 10 32 1 21 11 15 1 22 11 33 1 23 11 34 1 24 12 14 1 25 12 35 1 26 12 36 1 27 13 14 1 28 13 37 1 29 13 38 1 30 14 39 1 31 14 40 1 32 15 41 1 33 15 42 1 34 16 43 1 35 16 44 1 36 16 45 1 37 17 19 2 38 17 21 1 39 18 20 1 40 18 22 2 41 19 23 1 42 20 25 2 43 21 24 2 44 21 46 1 45 22 27 1 46 22 47 1 47 23 26 2 48 23 48 1 49 24 26 1 50 25 28 1 51 25 49 1 52 26 50 1 53 27 28 2 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @SUBSTRUCTURE 1 noname 1