@MOLECULE DB06974 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.1852 0.9564 -0.8612 S 1 noname -0.0778 2 O1 3.4693 1.0763 0.0948 O.2 1 noname -0.1917 3 O2 2.6034 0.7984 -2.4026 O.2 1 noname -0.1917 4 N1 1.2536 2.3772 -0.6822 N.3 1 noname 0.1051 5 C1 1.1362 -0.3244 -0.2873 C.2 1 noname 0.0665 6 C2 -0.0289 2.3645 -0.2631 C.2 1 noname 0.0475 7 C3 -0.2069 0.0091 0.0559 C.2 1 noname 0.0542 8 C4 1.6520 -1.6194 -0.0665 C.2 1 noname 0.0527 9 N2 -0.6209 1.2538 0.0247 N.2 1 noname -0.1999 10 C5 -0.7239 3.5810 -0.1260 C.2 1 noname 0.0991 11 C6 -1.1105 -0.9566 0.5799 C.2 1 noname 0.0131 12 C7 0.7672 -2.5816 0.4868 C.2 1 noname 0.0267 13 C8 -2.0811 3.5780 0.3382 C.2 1 noname 0.0964 14 C9 -0.0925 4.8208 -0.4452 C.2 1 noname 0.0491 15 C10 -0.5909 -2.2628 0.7963 C.2 1 noname 0.0110 16 O3 1.2205 -3.8304 0.7268 O.3 1 noname -0.2755 17 O4 -2.6765 2.5203 0.6373 O.2 1 noname -0.2748 18 N3 -2.6838 4.7991 0.4340 N.3 1 noname 0.0772 19 O5 1.1878 4.8041 -0.8729 O.3 1 noname -0.2715 20 C11 -0.7507 6.0608 -0.3321 C.2 1 noname 0.0406 21 C12 1.7473 -3.8978 2.0437 C.3 1 noname 0.0423 22 N4 -2.0494 5.9232 0.1187 N.2 1 noname -0.2438 23 C13 -4.0193 4.8696 0.8808 C.3 1 noname 0.0289 24 C14 -0.1618 7.2820 -0.6387 C.2 1 noname -0.0267 25 C15 -4.9641 4.7739 -0.3188 C.3 1 noname -0.0356 26 C16 -0.8879 8.4588 -0.4971 C.2 1 noname -0.0288 27 C17 1.1533 7.3264 -1.0868 C.2 1 noname -0.0288 28 C18 -6.4133 4.8504 0.1660 C.3 1 noname -0.0458 29 C19 -0.2989 9.6800 -0.8037 C.2 1 noname -0.0513 30 C20 1.7422 8.5475 -1.3933 C.2 1 noname -0.0513 31 C21 -7.3581 4.7547 -1.0336 C.3 1 noname -0.0627 32 C22 -6.6911 3.6932 1.1276 C.3 1 noname -0.0627 33 C23 1.0161 9.7243 -1.2518 C.2 1 noname -0.0473 34 H1 1.4908 3.3455 -0.8444 H 1 noname 0.1522 35 H2 2.6853 -1.8648 -0.3117 H 1 noname 0.0667 36 H3 -2.1479 -0.7083 0.8040 H 1 noname 0.0646 37 H4 -1.2447 -3.0326 1.2063 H 1 noname 0.0650 38 H5 1.7781 4.7964 -0.1158 H 1 noname 0.2183 39 H6 1.8640 -4.9415 2.3354 H 1 noname 0.0535 40 H7 2.7175 -3.4017 2.0727 H 1 noname 0.0535 41 H8 1.0649 -3.4017 2.7339 H 1 noname 0.0535 42 H9 -4.1639 3.9834 1.4987 H 1 noname 0.0456 43 H10 -4.1251 5.8623 1.3183 H 1 noname 0.0456 44 H11 -4.7891 5.6602 -0.9287 H 1 noname 0.0283 45 H12 -4.8280 3.7813 -0.7482 H 1 noname 0.0283 46 H13 -1.9191 8.4240 -0.1457 H 1 noname 0.0629 47 H14 1.7226 6.4036 -1.1978 H 1 noname 0.0629 48 H15 -6.5746 5.7974 0.6809 H 1 noname 0.0297 49 H16 -0.8683 10.6028 -0.6926 H 1 noname 0.0622 50 H17 2.7734 8.5823 -1.7447 H 1 noname 0.0622 51 H18 -7.5427 3.7063 -1.2680 H 1 noname 0.0233 52 H19 -8.3015 5.2448 -0.7930 H 1 noname 0.0233 53 H20 -6.9032 5.2448 -1.8944 H 1 noname 0.0233 54 H21 -6.6063 4.0465 2.1553 H 1 noname 0.0233 55 H22 -7.6979 3.3122 0.9563 H 1 noname 0.0233 56 H23 -5.9671 2.8966 0.9563 H 1 noname 0.0233 57 H24 1.4780 10.6820 -1.4921 H 1 noname 0.0622 @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 7 9 1 12 8 12 2 13 10 13 1 14 10 14 2 15 11 15 2 16 12 16 1 17 12 15 1 18 13 17 2 19 13 18 1 20 14 19 1 21 14 20 1 22 16 21 1 23 18 22 1 24 18 23 1 25 20 24 1 26 20 22 2 27 23 25 1 28 24 26 2 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 28 31 1 34 28 32 1 35 29 33 2 36 30 33 1 37 4 34 1 38 8 35 1 39 11 36 1 40 15 37 1 41 19 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 57 32 54 1 58 32 55 1 59 32 56 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1