@MOLECULE 50343248 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9194 -2.4428 0.6959 S 1 noname -0.0864 2 O1 -5.9643 -2.4326 2.2852 O.2 1 noname -0.1932 3 O2 -6.2150 -3.9127 0.1667 O.2 1 noname -0.1932 4 N1 -7.0808 -1.3875 0.0960 N.3 1 noname 0.1321 5 C1 -4.3527 -1.9412 0.1601 C.2 1 noname 0.0070 6 C2 -8.2748 -1.6909 0.6230 C.2 1 noname 0.0968 7 C3 -3.8634 -0.6903 0.5177 C.2 1 noname 0.0250 8 C4 -3.5834 -2.7891 -0.6281 C.2 1 noname 0.0250 9 N2 -8.6267 -2.9539 0.9945 N.2 1 noname -0.2053 10 N3 -9.2556 -0.7621 0.8390 N.2 1 noname -0.2184 11 C5 -2.6047 -0.2874 0.0872 C.2 1 noname -0.0052 12 C6 -2.3246 -2.3862 -1.0586 C.2 1 noname -0.0052 13 C7 -9.8443 -3.3086 1.5403 C.2 1 noname 0.0328 14 C8 -10.4968 -0.9881 1.3706 C.2 1 noname 0.0166 15 C9 -1.8353 -1.1353 -0.7009 C.2 1 noname 0.0303 16 C10 -10.1042 -4.6888 1.9006 C.2 1 noname -0.0143 17 C11 -10.8434 -2.2897 1.7470 C.2 1 noname -0.0056 18 O3 -0.6128 -0.7439 -1.1190 O.3 1 noname -0.2736 19 C12 -11.3710 -5.0656 2.4750 C.2 1 noname 0.0145 20 C13 -9.0838 -5.6950 1.6874 C.2 1 noname -0.0158 21 C14 -0.7304 -0.0779 -2.3677 C.3 1 noname 0.0423 22 C15 -11.5465 -6.4122 2.7889 C.2 1 noname 0.0501 23 C16 -9.2858 -7.0664 2.0086 C.2 1 noname -0.0004 24 S2 -12.9064 -7.2879 3.4687 S.3 1 noname -0.1494 25 C17 -10.5540 -7.3877 2.5544 C.2 1 noname 0.0416 26 C18 -12.1737 -8.8969 3.3952 C.2 1 noname 0.1125 27 N4 -10.9367 -8.6553 2.8846 N.2 1 noname -0.1898 28 N5 -12.7090 -10.0712 3.7559 N.3 1 noname -0.0936 29 C19 -11.9976 -11.1995 3.6278 C.2 1 noname 0.1372 30 O4 -12.4970 -12.2949 3.9643 O.2 1 noname -0.2752 31 C20 -10.6391 -11.1494 3.0952 C.3 1 noname 0.0099 32 H1 -7.0621 -0.6102 -0.5486 H 1 noname 0.1538 33 H2 -4.4667 -0.0254 1.1358 H 1 noname 0.0640 34 H3 -3.9671 -3.7701 -0.9085 H 1 noname 0.0640 35 H4 -2.2210 0.6936 0.3677 H 1 noname 0.0650 36 H5 -1.7213 -3.0511 -1.6766 H 1 noname 0.0650 37 H6 -11.1895 -0.1551 1.4907 H 1 noname 0.0841 38 H7 -11.8255 -2.4960 2.1724 H 1 noname 0.0661 39 H8 -12.1731 -4.3528 2.6663 H 1 noname 0.0645 40 H9 -8.1205 -5.4072 1.2662 H 1 noname 0.0630 41 H10 -0.8056 -0.8152 -3.1670 H 1 noname 0.0535 42 H11 -1.6239 0.5463 -2.3638 H 1 noname 0.0535 43 H12 0.1482 0.5463 -2.5307 H 1 noname 0.0535 44 H13 -8.5177 -7.8228 1.8468 H 1 noname 0.0646 45 H14 -13.6488 -10.1059 4.1243 H 1 noname 0.1394 46 H15 -9.9264 -11.1231 3.9194 H 1 noname 0.0324 47 H16 -10.4556 -12.0332 2.4842 H 1 noname 0.0324 48 H17 -10.5212 -10.2545 2.4842 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 10 14 2 14 11 15 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 26 27 2 32 28 29 1 33 29 30 2 34 29 31 1 35 4 32 1 36 7 33 1 37 8 34 1 38 11 35 1 39 12 36 1 40 14 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 21 43 1 47 23 44 1 48 28 45 1 49 31 46 1 50 31 47 1 51 31 48 1 @SUBSTRUCTURE 1 noname 1