@MOLECULE DB02943 51 51 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9499 -1.5767 -1.0178 S.3 1 noname -0.1544 2 C1 -1.0612 -1.0645 0.4614 C.3 1 noname 0.0185 3 C2 -2.8689 -3.0857 -0.6733 C.3 1 noname 0.0240 4 C3 -0.3159 0.1594 0.1820 C.2 1 noname -0.0618 5 C4 -3.6242 -3.5210 -1.9306 C.3 1 noname 0.1251 6 C5 0.9880 0.0857 -0.2939 C.2 1 noname -0.0447 7 C6 -0.9101 1.3983 0.3919 C.2 1 noname -0.0447 8 N1 -4.3262 -4.6737 -1.6675 N.2 1 noname -0.2228 9 C7 -2.6916 -3.7617 -2.9876 C.2 1 noname 0.0337 10 C8 1.6977 1.2509 -0.5599 C.2 1 noname -0.0289 11 C9 -0.2005 2.5635 0.1259 C.2 1 noname -0.0289 12 C10 -5.5950 -4.6898 -1.7917 C.2 1 noname 0.0210 13 O1 -3.1234 -4.1498 -4.1731 O.3 1 noname -0.2581 14 N2 -1.4431 -3.6014 -2.7850 N.2 1 noname -0.2149 15 C11 1.1034 2.4898 -0.3500 C.2 1 noname -0.0001 16 O2 -6.2347 -3.5999 -2.1728 O.3 1 noname -0.2650 17 C12 -6.3251 -5.8885 -1.5180 C.3 1 noname 0.0127 18 C13 -0.5463 -3.8328 -3.8013 C.3 1 noname 0.1273 19 O3 1.7927 3.6215 -0.6083 O.3 1 noname -0.2774 20 C14 -6.4455 -6.7161 -2.7993 C.3 1 noname -0.0333 21 C15 0.8092 -3.5811 -3.3210 C.2 1 noname 0.1461 22 C16 2.4937 4.0256 0.5586 C.3 1 noname 0.0423 23 C17 -7.2266 -7.9986 -2.5065 C.3 1 noname -0.0072 24 O4 1.5146 -2.7072 -3.8698 O.2 1 noname -0.2479 25 O5 1.3009 -4.2923 -2.2841 O.3 1 noname -0.2127 26 N3 -7.3416 -8.7894 -3.7308 N.3 1 noname -0.3304 27 H1 -1.7645 -0.7538 1.2341 H 1 noname 0.0430 28 H2 -0.2760 -1.7831 0.6962 H 1 noname 0.0430 29 H3 -2.1707 -3.9027 -0.4911 H 1 noname 0.0407 30 H4 -3.6592 -2.8734 0.0467 H 1 noname 0.0407 31 H5 -4.3650 -2.8013 -2.2788 H 1 noname 0.0650 32 H6 1.4540 -0.8858 -0.4585 H 1 noname 0.0626 33 H7 -1.9326 1.4560 0.7651 H 1 noname 0.0626 34 H8 2.7202 1.1931 -0.9331 H 1 noname 0.0650 35 H9 -0.6665 3.5350 0.2905 H 1 noname 0.0650 36 H10 -3.1370 -5.1089 -4.2105 H 1 noname 0.2196 37 H11 -6.5221 -3.1102 -1.3987 H 1 noname 0.2195 38 H12 -5.7128 -6.4499 -0.8123 H 1 noname 0.0354 39 H13 -7.3258 -5.5636 -1.2332 H 1 noname 0.0354 40 H14 -0.6268 -4.8954 -4.0302 H 1 noname 0.0624 41 H15 -0.7711 -3.0915 -4.5682 H 1 noname 0.0624 42 H16 -7.0481 -6.1326 -3.4953 H 1 noname 0.0284 43 H17 -5.4352 -7.0188 -3.0744 H 1 noname 0.0284 44 H18 2.8237 3.1438 1.1078 H 1 noname 0.0535 45 H19 3.3607 4.6216 0.2735 H 1 noname 0.0535 46 H20 1.8349 4.6216 1.1901 H 1 noname 0.0535 47 H21 -6.6301 -8.5969 -1.8177 H 1 noname 0.0425 48 H22 -8.2431 -7.7106 -2.2385 H 1 noname 0.0425 49 H23 1.2131 -5.2302 -2.4691 H 1 noname 0.2213 50 H24 -8.2522 -9.0626 -4.0718 H 1 noname 0.1184 51 H25 -6.5105 -9.0626 -4.2355 H 1 noname 0.1184 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 9 13 1 13 9 14 2 14 10 15 2 15 11 15 1 16 12 16 1 17 12 17 1 18 14 18 1 19 15 19 1 20 17 20 1 21 18 21 1 22 19 22 1 23 20 23 1 24 21 24 2 25 21 25 1 26 23 26 1 27 2 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 5 31 1 32 6 32 1 33 7 33 1 34 10 34 1 35 11 35 1 36 13 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 20 42 1 43 20 43 1 44 22 44 1 45 22 45 1 46 22 46 1 47 23 47 1 48 23 48 1 49 25 49 1 50 26 50 1 51 26 51 1 @SUBSTRUCTURE 1 noname 1