@MOLECULE DB02510 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 6.6466 1.1347 1.4002 S 1 noname 0.0397 2 O1 6.7872 1.1898 3.0010 O.2 1 noname -0.1309 3 O2 8.0951 1.3047 0.7253 O.2 1 noname -0.1309 4 O3 6.0071 -0.3887 0.9434 O.3 1 noname -0.1078 5 N1 5.6573 2.3813 0.8905 N.2 1 noname -0.0365 6 C1 4.6800 -0.2094 0.4502 C.3 1 noname 0.1009 7 C2 5.9072 3.5818 1.2064 C.2 1 noname 0.1034 8 C3 4.0806 -1.5426 0.0437 C.3 1 noname 0.1139 9 O4 6.9820 3.8705 1.9161 O.3 1 noname -0.2481 10 C4 5.0249 4.6174 0.7933 C.3 1 noname 0.0733 11 O5 4.0498 -2.3912 1.1810 O.3 1 noname -0.3483 12 C5 2.6457 -1.3399 -0.4397 C.3 1 noname 0.1127 13 N2 5.5094 5.8739 1.3083 N.3 1 noname -0.3068 14 C6 4.9507 4.8146 -0.7111 C.3 1 noname -0.0287 15 C7 3.0469 -3.3302 0.8250 C.3 1 noname 0.1590 16 O6 2.6019 -1.4953 -1.8508 O.3 1 noname -0.3873 17 C8 1.9002 -2.4646 0.2684 C.3 1 noname 0.1258 18 C9 4.6281 6.8137 0.6546 C.3 1 noname -0.0040 19 C10 4.4134 6.2460 -0.7560 C.3 1 noname -0.0387 20 N3 2.7815 -4.2125 1.9264 N.3 1 noname 0.0257 21 O7 1.0821 -3.2327 -0.6063 O.3 1 noname -0.3857 22 C11 3.7200 -4.9930 2.5018 C.2 1 noname 0.1238 23 C12 1.6188 -4.4186 2.5866 C.2 1 noname -0.0362 24 N4 5.0460 -5.1757 2.2208 N.2 1 noname -0.2441 25 C13 3.0769 -5.6398 3.5598 C.2 1 noname 0.0254 26 N5 1.7900 -5.2965 3.5966 N.2 1 noname -0.2172 27 C14 5.7874 -6.0113 3.0150 C.2 1 noname 0.0503 28 C15 3.8434 -6.4938 4.3808 C.2 1 noname 0.0729 29 N6 5.1701 -6.6381 4.0690 N.2 1 noname -0.2575 30 N7 3.2970 -7.1368 5.4217 N.3 1 noname -0.1031 31 H1 4.1041 0.1676 1.2954 H 1 noname 0.0615 32 H2 4.7839 0.3945 -0.4512 H 1 noname 0.0615 33 H3 4.6970 -2.0314 -0.7108 H 1 noname 0.0657 34 H4 6.7726 3.8142 2.8513 H 1 noname 0.2196 35 H5 4.0702 4.3087 1.2190 H 1 noname 0.0554 36 H6 2.2145 -0.3496 -0.2929 H 1 noname 0.0657 37 H7 6.2651 6.0492 1.9550 H 1 noname 0.1229 38 H8 5.9628 4.8043 -1.1156 H 1 noname 0.0288 39 H9 4.1953 4.1408 -1.1154 H 1 noname 0.0288 40 H10 3.3767 -4.0734 0.0990 H 1 noname 0.0853 41 H11 2.5951 -2.4299 -2.0698 H 1 noname 0.2106 42 H12 1.1547 -2.1112 0.9807 H 1 noname 0.0674 43 H13 3.6801 6.7806 1.1915 H 1 noname 0.0428 44 H14 5.1756 7.7526 0.5726 H 1 noname 0.0428 45 H15 5.0454 6.8125 -1.4399 H 1 noname 0.0280 46 H16 3.3387 6.1878 -0.9287 H 1 noname 0.0280 47 H17 0.4925 -3.7863 -0.0892 H 1 noname 0.2107 48 H18 0.6710 -3.9413 2.3380 H 1 noname 0.1016 49 H19 6.8460 -6.1740 2.8125 H 1 noname 0.1062 50 H20 3.8656 -7.3791 6.2206 H 1 noname 0.1258 51 H21 2.3166 -7.3791 5.4075 H 1 noname 0.1258 @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 8 6 1 8 7 9 1 9 10 7 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 16 1 16 12 17 1 17 13 18 1 18 14 19 1 19 15 20 1 20 15 17 1 21 17 21 1 22 18 19 1 23 20 22 1 24 20 23 1 25 22 24 2 26 22 25 1 27 23 26 2 28 24 27 1 29 25 28 2 30 25 26 1 31 27 29 2 32 28 30 1 33 28 29 1 34 6 31 1 35 6 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 21 47 1 51 23 48 1 52 27 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1