@MOLECULE DB04416 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 2.6810 4.3155 -0.1046 S 1 noname -0.1157 2 O1 3.5354 3.2988 0.7696 O.2 1 noname -0.1979 3 O2 3.6532 5.1576 -1.0394 O.2 1 noname -0.1979 4 N1 1.8132 5.3888 0.9418 N.3 1 noname 0.0081 5 C1 1.5603 3.4335 -1.0838 C.2 1 noname 0.0179 6 C2 2.5664 5.5764 2.1807 C.3 1 noname 0.1211 7 C3 1.9301 3.0128 -2.3560 C.2 1 noname 0.0165 8 C4 0.2900 3.1455 -0.5985 C.2 1 noname 0.0165 9 C5 1.8349 6.4811 3.0627 C.2 1 noname 0.1449 10 C6 3.9369 6.1755 1.8586 C.3 1 noname 0.0353 11 C7 1.0297 2.3041 -3.1428 C.2 1 noname -0.0247 12 C8 -0.6104 2.4369 -1.3853 C.2 1 noname -0.0247 13 O3 1.4683 6.0918 4.1926 O.2 1 noname -0.2488 14 O4 1.5544 7.7382 2.6580 O.3 1 noname -0.2134 15 C9 4.6386 6.3503 3.0128 C.1 1 noname -0.0902 16 C10 -0.2406 2.0161 -2.6575 C.2 1 noname -0.0109 17 C11 5.2537 6.5035 4.0246 C.1 1 noname -0.0829 18 C12 -1.1410 1.3075 -3.4443 C.2 1 noname -0.0519 19 C13 5.9554 6.6783 5.1787 C.3 1 noname 0.1070 20 C14 -2.4113 1.0195 -2.9590 C.2 1 noname -0.0352 21 C15 -0.7712 0.8867 -4.7164 C.2 1 noname -0.0352 22 O5 5.0520 6.8213 6.2649 O.3 1 noname -0.3719 23 C16 -3.3118 0.3108 -3.7458 C.2 1 noname -0.0262 24 C17 -1.6716 0.1780 -5.5032 C.2 1 noname -0.0262 25 C18 5.7836 7.0035 7.4682 C.3 1 noname 0.0369 26 C19 -2.9419 -0.1099 -5.0179 C.2 1 noname 0.0034 27 O6 -3.8165 -0.7982 -5.7821 O.3 1 noname -0.2772 28 C20 -4.5796 0.1098 -6.5628 C.3 1 noname 0.0423 29 H1 0.9316 5.8705 0.8370 H 1 noname 0.1452 30 H2 2.6502 4.6106 2.6789 H 1 noname 0.0597 31 H3 2.9263 3.2386 -2.7365 H 1 noname 0.0639 32 H4 -0.0000 3.4755 0.3990 H 1 noname 0.0639 33 H5 4.5137 5.4450 1.2914 H 1 noname 0.0424 34 H6 3.7952 7.1822 1.4652 H 1 noname 0.0424 35 H7 1.3197 1.9742 -4.1403 H 1 noname 0.0629 36 H8 -1.6066 2.2111 -1.0048 H 1 noname 0.0629 37 H9 1.4288 8.3009 3.4256 H 1 noname 0.2213 38 H10 6.5127 5.7547 5.3355 H 1 noname 0.0706 39 H11 6.4870 7.6234 5.0681 H 1 noname 0.0706 40 H12 -2.7014 1.3494 -1.9614 H 1 noname 0.0630 41 H13 0.2249 1.1125 -5.0970 H 1 noname 0.0630 42 H14 -4.3079 0.0850 -3.3652 H 1 noname 0.0650 43 H15 -1.3816 -0.1519 -6.5008 H 1 noname 0.0650 44 H16 6.0393 6.0310 7.8888 H 1 noname 0.0530 45 H17 6.6970 7.5597 7.2574 H 1 noname 0.0530 46 H18 5.1760 7.5597 8.1821 H 1 noname 0.0530 47 H19 -5.1383 0.7747 -5.9042 H 1 noname 0.0535 48 H20 -3.9117 0.6984 -7.1918 H 1 noname 0.0535 49 H21 -5.2744 -0.4467 -7.1918 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 12 16 1 17 15 17 3 18 16 18 1 19 17 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 20 23 1 24 21 24 2 25 22 25 1 26 23 26 2 27 24 26 1 28 26 27 1 29 27 28 1 30 4 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 14 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 23 42 1 44 24 43 1 45 25 44 1 46 25 45 1 47 25 46 1 48 28 47 1 49 28 48 1 50 28 49 1 @SUBSTRUCTURE 1 noname 1