@MOLECULE 50343217 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 1.1632 -4.3969 1.0508 S.3 1 noname -0.1494 2 C1 1.0521 -6.1330 1.3762 C.2 1 noname 0.1125 3 C2 -0.5394 -4.0373 1.2718 C.2 1 noname 0.0501 4 N1 -0.2684 -6.3182 1.6420 N.2 1 noname -0.1898 5 N2 2.0333 -7.0455 1.3636 N.3 1 noname -0.0936 6 C3 -1.1407 -5.2696 1.6064 C.2 1 noname 0.0417 7 C4 -1.2595 -2.8500 1.1676 C.2 1 noname 0.0145 8 C5 1.7591 -8.3281 1.6379 C.2 1 noname 0.1372 9 C6 -2.5265 -5.3915 1.8776 C.2 1 noname -0.0004 10 C7 -2.6757 -2.9189 1.4274 C.2 1 noname -0.0143 11 O1 2.6744 -9.1793 1.6262 O.2 1 noname -0.2752 12 C8 0.3911 -8.7314 1.9506 C.3 1 noname 0.0099 13 C9 -3.2811 -4.1870 1.7816 C.2 1 noname -0.0157 14 C10 -3.4949 -1.7262 1.3383 C.2 1 noname 0.0371 15 N3 -4.8502 -1.7989 1.5918 N.2 1 noname -0.1995 16 C11 -2.9138 -0.4541 0.9868 C.2 1 noname 0.0072 17 C12 -5.7125 -0.7442 1.5378 C.2 1 noname 0.0895 18 C13 -3.7862 0.6375 0.9274 C.2 1 noname 0.0209 19 S2 -7.4053 -0.8878 1.8647 S.3 1 noname -0.0337 20 N4 -5.1128 0.4382 1.2006 N.2 1 noname -0.2127 21 C14 -7.7956 -2.5980 2.2681 C.3 1 noname 0.0262 22 C15 -9.2241 -2.7191 2.5441 C.2 1 noname -0.0504 23 C16 -9.7646 -3.9546 2.8811 C.2 1 noname -0.0543 24 C17 -10.0438 -1.5990 2.4697 C.2 1 noname -0.0543 25 C18 -11.1246 -4.0699 3.1439 C.2 1 noname -0.0598 26 C19 -11.4038 -1.7143 2.7324 C.2 1 noname -0.0598 27 C20 -11.9443 -2.9498 3.0695 C.2 1 noname -0.0614 28 H1 2.9796 -6.7665 1.1473 H 1 noname 0.1394 29 H2 -0.7475 -1.9257 0.8998 H 1 noname 0.0645 30 H3 -2.9809 -6.3464 2.1419 H 1 noname 0.0646 31 H4 0.2618 -8.7695 3.0322 H 1 noname 0.0324 32 H5 -0.3065 -8.0092 1.5265 H 1 noname 0.0324 33 H6 0.1969 -9.7165 1.5265 H 1 noname 0.0324 34 H7 -4.3509 -4.2371 1.9847 H 1 noname 0.0630 35 H8 -1.8529 -0.3223 0.7737 H 1 noname 0.0661 36 H9 -3.4346 1.6366 0.6700 H 1 noname 0.0841 37 H10 -7.6593 -3.2318 1.3919 H 1 noname 0.0435 38 H11 -7.3370 -2.8747 3.2175 H 1 noname 0.0435 39 H12 -9.1218 -4.8330 2.9395 H 1 noname 0.0625 40 H13 -9.6200 -0.6301 2.2054 H 1 noname 0.0625 41 H14 -11.5484 -5.0388 3.4082 H 1 noname 0.0622 42 H15 -12.0466 -0.8359 2.6741 H 1 noname 0.0622 43 H16 -13.0108 -3.0402 3.2755 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 5 28 1 32 7 29 1 33 9 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 16 35 1 39 18 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1