@MOLECULE 50343189 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 -6.6653 -2.6736 1.0144 S 1 noname -0.0831 2 O1 -5.9878 -3.7740 0.0880 O.2 1 noname -0.1920 3 O2 -5.7037 -2.3453 2.2373 O.2 1 noname -0.1920 4 N1 -6.9318 -1.2762 0.1207 N.3 1 noname 0.1375 5 C1 -8.1743 -3.2725 1.6120 C.2 1 noname 0.0072 6 C2 -5.7863 -0.8909 -0.4580 C.2 1 noname 0.0983 7 C3 -7.3944 -0.2536 0.9742 C.3 1 noname 0.0220 8 C4 -9.1745 -3.6477 0.7225 C.2 1 noname 0.0254 9 C5 -8.3866 -3.3787 2.9815 C.2 1 noname 0.0254 10 N2 -4.5594 -1.1310 0.0841 N.2 1 noname -0.2035 11 N3 -5.7383 -0.2193 -1.6488 N.2 1 noname -0.2166 12 C6 -7.6371 1.0190 0.1603 C.3 1 noname -0.0505 13 C7 -10.3869 -4.1289 1.2026 C.2 1 noname -0.0051 14 C8 -9.5991 -3.8599 3.4617 C.2 1 noname -0.0051 15 C9 -3.3570 -0.7518 -0.4786 C.2 1 noname 0.0333 16 C10 -4.6153 0.2080 -2.3049 C.2 1 noname 0.0172 17 C11 -10.5992 -4.2350 2.5722 C.2 1 noname 0.0306 18 C12 -2.1103 -1.0664 0.1914 C.2 1 noname -0.0143 19 C13 -3.3631 -0.0458 -1.7359 C.2 1 noname -0.0047 20 O3 -11.7768 -4.7023 3.0385 O.3 1 noname -0.2736 21 C14 -0.8513 -0.6778 -0.3923 C.2 1 noname 0.0145 22 C15 -2.1284 -1.7800 1.4522 C.2 1 noname -0.0158 23 C16 -12.6762 -3.6191 3.2232 C.3 1 noname 0.0423 24 C17 0.3024 -1.0112 0.3152 C.2 1 noname 0.0501 25 C18 -0.9388 -2.1048 2.1622 C.2 1 noname -0.0004 26 S2 2.0013 -0.7192 -0.0118 S.3 1 noname -0.1494 27 C19 0.2713 -1.6854 1.5546 C.2 1 noname 0.0416 28 C20 2.6255 -1.4392 1.4793 C.2 1 noname 0.1125 29 N4 1.5031 -1.8759 2.1106 N.2 1 noname -0.1898 30 N5 3.8982 -1.5317 1.8881 N.3 1 noname -0.0936 31 C21 4.1850 -2.1164 3.0592 C.2 1 noname 0.1372 32 O4 5.3722 -2.2027 3.4406 O.2 1 noname -0.2752 33 C22 3.1107 -2.6528 3.8897 C.3 1 noname 0.0099 34 H1 -8.3553 -0.6046 1.3506 H 1 noname 0.0447 35 H2 -6.5746 -0.0629 1.6667 H 1 noname 0.0447 36 H3 -9.0080 -3.5645 -0.3515 H 1 noname 0.0640 37 H4 -7.6024 -3.0845 3.6790 H 1 noname 0.0640 38 H5 -7.7972 1.8582 0.8373 H 1 noname 0.0244 39 H6 -6.7693 1.2195 -0.4680 H 1 noname 0.0244 40 H7 -8.5178 0.8860 -0.4680 H 1 noname 0.0244 41 H8 -11.1712 -4.4230 0.5052 H 1 noname 0.0650 42 H9 -9.7656 -3.9431 4.5357 H 1 noname 0.0650 43 H10 -4.7153 0.7354 -3.2535 H 1 noname 0.0841 44 H11 -2.4538 0.2842 -2.2382 H 1 noname 0.0661 45 H12 -0.7740 -0.1471 -1.3412 H 1 noname 0.0645 46 H13 -3.0801 -2.0864 1.8862 H 1 noname 0.0630 47 H14 -12.8209 -3.4448 4.2894 H 1 noname 0.0535 48 H15 -12.2643 -2.7220 2.7610 H 1 noname 0.0535 49 H16 -13.6337 -3.8591 2.7610 H 1 noname 0.0535 50 H17 -0.9537 -2.6408 3.1111 H 1 noname 0.0646 51 H18 4.6414 -1.1606 1.3136 H 1 noname 0.1394 52 H19 3.3663 -2.5251 4.9416 H 1 noname 0.0324 53 H20 2.1843 -2.1206 3.6738 H 1 noname 0.0324 54 H21 2.9793 -3.7131 3.6738 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 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 13 17 2 17 14 17 1 18 15 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 24 26 1 28 24 27 2 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 28 29 2 34 30 31 1 35 31 32 2 36 31 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 12 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 16 43 1 47 19 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 25 50 1 54 30 51 1 55 33 52 1 56 33 53 1 57 33 54 1 @SUBSTRUCTURE 1 noname 1