@MOLECULE DB01967 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 4.1602 -3.9987 -3.8140 S 1 noname -0.0639 2 O1 5.4107 -4.8128 -3.2648 O.2 1 noname -0.1931 3 O2 4.4467 -3.5301 -5.3061 O.2 1 noname -0.1931 4 N1 3.8912 -2.6101 -2.8144 N.3 1 noname 0.0014 5 C1 2.6999 -5.0506 -3.7853 C.3 1 noname 0.0768 6 C2 2.6547 -1.9465 -3.2245 C.3 1 noname 0.0146 7 C3 2.3047 -5.3352 -2.3349 C.3 1 noname -0.0450 8 C4 3.0069 -6.3690 -4.4983 C.3 1 noname -0.0450 9 C5 2.4171 -0.7198 -2.3415 C.3 1 noname -0.0230 10 C6 1.1231 -0.0254 -2.7707 C.3 1 noname 0.0177 11 N2 0.9041 1.1050 -1.9570 N.3 1 noname -0.0215 12 C7 1.3368 2.3530 -2.1909 C.2 1 noname -0.0721 13 C8 0.2179 1.1375 -0.7921 C.2 1 noname -0.0431 14 C9 0.9586 3.2052 -1.1275 C.2 1 noname -0.0121 15 C10 2.0595 2.8401 -3.3121 C.2 1 noname -0.0414 16 C11 0.2335 2.4264 -0.2419 C.2 1 noname 0.0109 17 C12 -0.5473 0.0214 -0.1639 C.3 1 noname 0.0493 18 C13 1.2962 4.5870 -1.1045 C.2 1 noname -0.0342 19 C14 2.4176 4.2214 -3.2997 C.2 1 noname -0.0507 20 C15 -0.4839 2.8286 0.9763 C.2 1 noname 0.1131 21 N3 -1.5146 0.5422 0.9140 N.3 1 noname -0.2874 22 C16 -1.1844 -0.8843 -1.2717 C.3 1 noname -0.0320 23 C17 2.0478 5.0798 -2.2116 C.2 1 noname -0.0532 24 O3 -0.1055 3.6673 1.8224 O.2 1 noname -0.2899 25 C18 -1.8035 2.0092 1.0084 C.3 1 noname 0.0626 26 C19 -2.8026 -0.1769 1.1169 C.3 1 noname -0.0006 27 C20 -2.6893 -0.5912 -1.4997 C.3 1 noname -0.0502 28 C21 -3.5239 -0.6174 -0.2001 C.3 1 noname -0.0403 29 H1 4.4174 -2.2157 -2.0477 H 1 noname 0.1438 30 H2 1.7877 -4.6843 -4.2564 H 1 noname 0.0508 31 H3 2.8272 -1.5917 -4.2406 H 1 noname 0.0442 32 H4 1.8523 -2.6564 -3.0240 H 1 noname 0.0442 33 H5 2.2612 -6.4125 -2.1749 H 1 noname 0.0246 34 H6 3.0445 -4.8979 -1.6643 H 1 noname 0.0246 35 H7 1.3271 -4.8979 -2.1321 H 1 noname 0.0246 36 H8 3.1885 -7.1485 -3.7584 H 1 noname 0.0246 37 H9 2.1587 -6.6507 -5.1223 H 1 noname 0.0246 38 H10 3.8923 -6.2470 -5.1223 H 1 noname 0.0246 39 H11 2.2555 -1.0880 -1.3284 H 1 noname 0.0296 40 H12 3.2304 -0.0233 -2.5450 H 1 noname 0.0296 41 H13 1.2660 0.3672 -3.7775 H 1 noname 0.0473 42 H14 0.2910 -0.6975 -2.5608 H 1 noname 0.0473 43 H15 2.3265 2.1857 -4.1419 H 1 noname 0.0642 44 H16 0.1600 -0.5951 0.3908 H 1 noname 0.0532 45 H17 0.9946 5.2347 -0.2813 H 1 noname 0.0629 46 H18 2.9842 4.6284 -4.1372 H 1 noname 0.0623 47 H19 -0.6854 -0.6213 -2.2044 H 1 noname 0.0286 48 H20 -1.1340 -1.9063 -0.8960 H 1 noname 0.0286 49 H21 2.3441 6.1287 -2.2264 H 1 noname 0.0622 50 H22 -2.2538 2.1623 1.9892 H 1 noname 0.0516 51 H23 -2.3616 2.2622 0.1070 H 1 noname 0.0516 52 H24 -2.5276 -1.0917 1.6419 H 1 noname 0.0431 53 H25 -3.4529 0.5533 1.5985 H 1 noname 0.0431 54 H26 -2.7433 0.4334 -1.8678 H 1 noname 0.0268 55 H27 -3.0656 -1.4108 -2.1119 H 1 noname 0.0268 56 H28 -3.7798 -1.6666 -0.0531 H 1 noname 0.0279 57 H29 -4.3119 0.1188 -0.3588 H 1 noname 0.0279 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 12 14 2 14 12 15 1 15 13 16 2 16 13 17 1 17 14 18 1 18 14 16 1 19 15 19 2 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 25 1 29 22 27 1 30 26 28 1 31 27 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 15 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1