@MOLECULE 50343201 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 -3.4426 -4.0437 1.3872 S 1 noname -0.0987 2 O1 -2.6282 -2.6844 1.2561 O.2 1 noname -0.1954 3 O2 -3.1852 -4.9419 0.1008 O.2 1 noname -0.1954 4 N1 -5.0830 -3.7037 1.5137 N.3 1 noname 0.0945 5 C1 -2.9196 -4.8954 2.7993 C.2 1 noname 0.0068 6 C2 -5.5624 -3.3621 0.3100 C.2 1 noname 0.0509 7 C3 -3.1725 -4.3702 4.0612 C.2 1 noname 0.0243 8 C4 -2.2466 -6.1049 2.6720 C.2 1 noname 0.0243 9 C5 -6.0914 -4.3075 -0.6037 C.2 1 noname 0.0564 10 C6 -5.5840 -2.0137 -0.1617 C.2 1 noname -0.0046 11 C7 -2.7523 -5.0545 5.1958 C.2 1 noname -0.0054 12 C8 -1.8264 -6.7892 3.8066 C.2 1 noname -0.0054 13 N2 -6.5707 -3.9484 -1.8376 N.2 1 noname -0.2128 14 C9 -6.1232 -5.5530 -0.2619 C.1 1 noname 0.0989 15 C10 -6.0713 -1.5952 -1.4490 C.2 1 noname 0.0001 16 C11 -2.0792 -6.2640 5.0685 C.2 1 noname 0.0296 17 C12 -6.5727 -2.6450 -2.2929 C.2 1 noname 0.0022 18 N3 -6.1515 -6.6598 0.0417 N.1 1 noname -0.1701 19 C13 -6.0677 -0.2173 -1.8676 C.2 1 noname -0.0240 20 O3 -1.6711 -6.9286 6.1704 O.3 1 noname -0.2737 21 C14 -5.0276 0.6674 -1.4085 C.2 1 noname 0.0041 22 C15 -7.0981 0.2860 -2.7513 C.2 1 noname -0.0265 23 C16 -2.6957 -7.8154 6.5949 C.3 1 noname 0.0423 24 C17 -5.0888 1.9856 -1.8651 C.2 1 noname 0.0470 25 C18 -7.1398 1.6175 -3.2359 C.2 1 noname -0.0038 26 S2 -4.0894 3.4085 -1.5984 S.3 1 noname -0.1498 27 C19 -6.0931 2.4437 -2.7644 C.2 1 noname 0.0373 28 C20 -4.9599 4.5151 -2.6707 C.2 1 noname 0.1124 29 N4 -5.9814 3.7473 -3.1559 N.2 1 noname -0.1908 30 N5 -4.6838 5.7980 -2.9419 N.3 1 noname -0.0936 31 C21 -5.4621 6.4864 -3.7880 C.2 1 noname 0.1372 32 O4 -5.2045 7.6832 -4.0410 O.2 1 noname -0.2752 33 C22 -6.6109 5.8388 -4.4144 C.3 1 noname 0.0099 34 H1 -5.7471 -3.7047 2.2747 H 1 noname 0.1507 35 H2 -3.7002 -3.4217 4.1610 H 1 noname 0.0640 36 H3 -2.0483 -6.5168 1.6825 H 1 noname 0.0640 37 H4 -5.2000 -1.2468 0.5110 H 1 noname 0.0647 38 H5 -2.9505 -4.6426 6.1853 H 1 noname 0.0650 39 H6 -1.2987 -7.7377 3.7068 H 1 noname 0.0650 40 H7 -6.9602 -2.4499 -3.2928 H 1 noname 0.0846 41 H8 -4.2253 0.3516 -0.7416 H 1 noname 0.0644 42 H9 -7.8964 -0.3825 -3.0734 H 1 noname 0.0629 43 H10 -2.7256 -7.8413 7.6842 H 1 noname 0.0535 44 H11 -3.6565 -7.4699 6.2132 H 1 noname 0.0535 45 H12 -2.4916 -8.8158 6.2132 H 1 noname 0.0535 46 H13 -7.9130 1.9764 -3.9151 H 1 noname 0.0646 47 H14 -3.8891 6.2460 -2.5086 H 1 noname 0.1394 48 H15 -7.2808 5.4610 -3.6420 H 1 noname 0.0324 49 H16 -7.1418 6.5611 -5.0345 H 1 noname 0.0324 50 H17 -6.2677 5.0106 -5.0345 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 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 2 18 14 18 3 19 15 19 1 20 15 17 1 21 16 20 1 22 19 21 2 23 19 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 4 34 1 38 7 35 1 39 8 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 17 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 25 46 1 50 30 47 1 51 33 48 1 52 33 49 1 53 33 50 1 @SUBSTRUCTURE 1 noname 1