@MOLECULE DB07508 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 -3.6237 -0.7191 -0.1662 S 1 noname -0.0983 2 O1 -4.7205 -1.6083 -0.8973 O.2 1 noname -0.1954 3 O2 -4.2149 0.7309 0.1097 O.2 1 noname -0.1954 4 N1 -3.2009 -1.4382 1.2920 N.3 1 noname 0.0804 5 C1 -2.2226 -0.5888 -1.1726 C.2 1 noname 0.0194 6 C2 -4.2044 -1.2947 2.1684 C.2 1 noname -0.0036 7 C3 -1.1614 0.2210 -0.7849 C.2 1 noname 0.0128 8 C4 -2.1580 -1.2938 -2.3687 C.2 1 noname 0.0128 9 C5 -4.2337 -0.1452 3.0111 C.2 1 noname 0.0082 10 C6 -5.2270 -2.3040 2.2370 C.2 1 noname -0.0271 11 C7 -0.0356 0.3258 -1.5935 C.2 1 noname -0.0361 12 C8 -1.0322 -1.1891 -3.1773 C.2 1 noname -0.0361 13 C9 -5.3477 -0.0414 3.8980 C.2 1 noname 0.0064 14 C10 -6.3388 -2.1832 3.1212 C.2 1 noname -0.0309 15 C11 0.0290 -0.3793 -2.7897 C.2 1 noname -0.0299 16 N2 -5.6222 0.8796 4.8426 N.2 1 noname -0.2467 17 C12 -6.3754 -1.0053 3.9326 C.2 1 noname -0.0711 18 C13 -6.7972 0.5250 5.4058 C.2 1 noname -0.0397 19 N3 -7.2798 -0.6063 4.8453 N.3 1 noname -0.0370 20 C14 -7.4579 1.2648 6.4770 C.3 1 noname 0.0655 21 C15 -8.4972 -1.2455 5.1573 C.3 1 noname -0.0590 22 C16 -7.0032 0.7601 7.7693 C.2 1 noname -0.0479 23 C17 -7.4972 1.3140 8.9446 C.2 1 noname -0.0459 24 C18 -6.0763 -0.2742 7.8244 C.2 1 noname -0.0459 25 C19 -7.0642 0.8335 10.1750 C.2 1 noname -0.0355 26 C20 -5.6434 -0.7547 9.0548 C.2 1 noname -0.0355 27 C21 -6.1373 -0.2008 10.2301 C.2 1 noname -0.0255 28 C22 -5.7137 -0.6710 11.4339 C.2 1 noname -0.0772 29 N4 -4.8635 -1.6198 11.4844 N.2 1 noname -0.2746 30 N5 -6.1793 -0.1490 12.5415 N.3 1 noname -0.1374 31 H1 -2.3850 -1.9317 1.6249 H 1 noname 0.1506 32 H2 -1.2120 0.7739 0.1531 H 1 noname 0.0639 33 H3 -2.9901 -1.9288 -2.6727 H 1 noname 0.0639 34 H4 -3.4493 0.6109 2.9791 H 1 noname 0.0663 35 H5 -5.1575 -3.1860 1.6004 H 1 noname 0.0640 36 H6 0.7965 0.9608 -1.2896 H 1 noname 0.0623 37 H7 -0.9816 -1.7420 -4.1153 H 1 noname 0.0623 38 H8 -7.1152 -2.9465 3.1738 H 1 noname 0.0643 39 H9 0.9118 -0.2972 -3.4237 H 1 noname 0.0622 40 H10 -7.1155 2.2971 6.4042 H 1 noname 0.0395 41 H11 -8.5216 1.0372 6.4069 H 1 noname 0.0395 42 H12 -8.6096 -1.3045 6.2399 H 1 noname 0.0436 43 H13 -9.3253 -0.6751 4.7366 H 1 noname 0.0436 44 H14 -8.4978 -2.2510 4.7366 H 1 noname 0.0436 45 H15 -8.2240 2.1251 8.9015 H 1 noname 0.0625 46 H16 -5.6889 -0.7086 6.9028 H 1 noname 0.0625 47 H17 -7.4516 1.2679 11.0966 H 1 noname 0.0630 48 H18 -4.9165 -1.5658 9.0980 H 1 noname 0.0630 49 H19 -4.6642 -1.8422 12.4492 H 1 noname 0.1888 50 H20 -5.5524 0.0523 13.3074 H 1 noname 0.1257 51 H21 -7.1651 0.0523 12.6296 H 1 noname 0.1257 @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 16 18 2 20 17 19 1 21 18 20 1 22 18 19 1 23 19 21 1 24 20 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 27 28 1 32 28 29 2 33 28 30 1 34 4 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 29 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1