@MOLECULE DB03141 73 77 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1727 -2.1130 -0.2350 S 1 noname -0.0944 2 O1 -2.2161 -1.0589 0.3851 O.2 1 noname -0.1910 3 O2 0.0473 -2.2027 0.7931 O.2 1 noname -0.1910 4 N1 -0.5223 -1.3025 -1.6981 N.3 1 noname 0.0481 5 C1 -1.9907 -3.6942 -0.2500 C.2 1 noname 0.0340 6 N2 -0.2493 0.0846 -1.2962 N.3 1 noname 0.0135 7 C2 0.5984 -2.1199 -2.3017 C.3 1 noname 0.0607 8 C3 -1.2462 -4.8387 0.1991 C.2 1 noname 0.0560 9 C4 -3.4229 -3.7523 -0.3593 C.2 1 noname 0.0249 10 C5 -0.1892 1.0175 -2.4300 C.2 1 noname -0.0012 11 C6 0.7257 0.4223 -0.1870 C.3 1 noname 0.0492 12 C7 1.3837 -1.6810 -3.5900 C.3 1 noname 0.0860 13 C8 -1.9372 -6.0062 0.6450 C.2 1 noname 0.0200 14 C9 -4.1247 -4.9153 0.0830 C.2 1 noname -0.0219 15 O3 -1.0591 1.8695 -2.7124 O.2 1 noname -0.2812 16 N3 1.0649 0.7896 -3.1861 N.3 1 noname -0.0468 17 C10 0.1131 1.0278 1.1082 C.2 1 noname -0.0599 18 O4 1.4583 -2.7377 -4.5335 O.3 1 noname -0.3899 19 C11 1.1867 -0.2697 -4.2205 C.3 1 noname 0.0502 20 C12 -1.2827 -7.0332 1.0764 C.1 1 noname 0.0629 21 C13 -3.3697 -6.0181 0.6054 C.2 1 noname 0.0140 22 C14 2.2335 1.6527 -2.9330 C.3 1 noname 0.0326 23 C15 0.9378 1.3661 2.1747 C.2 1 noname -0.0435 24 C16 -1.2590 1.2304 1.1992 C.2 1 noname -0.0435 25 C17 0.1109 -0.1484 -5.3527 C.3 1 noname -0.0091 26 N4 -0.7012 -7.9458 1.4597 N.1 1 noname -0.1838 27 C18 3.3525 0.8347 -2.4744 C.2 1 noname -0.0605 28 C19 0.3904 1.9071 3.3322 C.2 1 noname -0.0300 29 C20 -1.8064 1.7715 2.3566 C.2 1 noname -0.0300 30 C21 -0.2357 1.1877 -5.9576 C.2 1 noname -0.0542 31 C22 4.5376 0.8084 -3.2003 C.2 1 noname -0.0439 32 C23 3.2328 0.0822 -1.3118 C.2 1 noname -0.0439 33 C24 -0.9817 2.1098 3.4231 C.2 1 noname -0.0015 34 C25 -1.4594 1.2409 -6.7003 C.2 1 noname -0.0568 35 C26 0.5510 2.3872 -5.7915 C.2 1 noname -0.0568 36 C27 5.6029 0.0296 -2.7637 C.2 1 noname -0.0301 37 C28 4.2981 -0.6966 -0.8752 C.2 1 noname -0.0301 38 O5 -1.5134 2.6353 4.5473 O.3 1 noname -0.2861 39 C29 -1.9435 2.4953 -7.2099 C.2 1 noname -0.0604 40 C30 0.0899 3.6448 -6.2896 C.2 1 noname -0.0604 41 C31 5.4832 -0.7229 -1.6012 C.2 1 noname -0.0016 42 C32 -1.1605 3.6693 -6.9735 C.2 1 noname -0.0616 43 O6 6.5179 -1.4793 -1.1771 O.3 1 noname -0.2861 44 H1 1.3478 -2.1259 -1.5102 H 1 noname 0.0488 45 H2 0.0979 -3.0457 -2.5854 H 1 noname 0.0488 46 H3 -0.1563 -4.8212 0.2016 H 1 noname 0.0653 47 H4 -3.9778 -2.9129 -0.7783 H 1 noname 0.0639 48 H5 1.1550 -0.5356 0.1066 H 1 noname 0.0502 49 H6 1.3641 1.2002 -0.6058 H 1 noname 0.0502 50 H7 2.4193 -1.5849 -3.2639 H 1 noname 0.0631 51 H8 -5.2121 -4.9602 0.0232 H 1 noname 0.0623 52 H9 1.5176 -3.5766 -4.0704 H 1 noname 0.2105 53 H10 2.1294 -0.0524 -4.7226 H 1 noname 0.0503 54 H11 -3.9006 -6.8917 0.9837 H 1 noname 0.0636 55 H12 2.5298 2.0760 -3.8927 H 1 noname 0.0486 56 H13 1.9691 2.3110 -2.1054 H 1 noname 0.0486 57 H14 2.0138 1.2072 2.1034 H 1 noname 0.0626 58 H15 -1.9057 0.9651 0.3628 H 1 noname 0.0626 59 H16 0.5202 -0.7070 -6.1944 H 1 noname 0.0333 60 H17 -0.8242 -0.4657 -4.8911 H 1 noname 0.0333 61 H18 1.0371 2.1725 4.1685 H 1 noname 0.0650 62 H19 -2.8824 1.9304 2.4279 H 1 noname 0.0650 63 H20 4.6315 1.3985 -4.1119 H 1 noname 0.0626 64 H21 2.3034 0.1028 -0.7426 H 1 noname 0.0626 65 H22 -2.0234 0.3252 -6.8780 H 1 noname 0.0625 66 H23 1.5124 2.3425 -5.2797 H 1 noname 0.0625 67 H24 6.5322 0.0090 -3.3330 H 1 noname 0.0650 68 H25 4.2042 -1.2867 0.0364 H 1 noname 0.0650 69 H26 -1.7900 1.9261 5.1322 H 1 noname 0.2181 70 H27 -2.8813 2.5547 -7.7621 H 1 noname 0.0622 71 H28 0.6729 4.5555 -6.1525 H 1 noname 0.0622 72 H29 -1.5345 4.6285 -7.3315 H 1 noname 0.0622 73 H30 6.5336 -1.4908 -0.2173 H 1 noname 0.2181 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 12 18 1 18 12 19 1 19 13 20 1 20 13 21 2 21 14 21 1 22 16 22 1 23 16 19 1 24 17 23 2 25 17 24 1 26 19 25 1 27 20 26 3 28 22 27 1 29 23 28 1 30 24 29 2 31 25 30 1 32 27 31 2 33 27 32 1 34 28 33 2 35 29 33 1 36 30 34 2 37 30 35 1 38 31 36 1 39 32 37 2 40 33 38 1 41 34 39 1 42 35 40 2 43 36 41 2 44 37 41 1 45 39 42 2 46 40 42 1 47 41 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 12 50 1 55 14 51 1 56 18 52 1 57 19 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 24 58 1 63 25 59 1 64 25 60 1 65 28 61 1 66 29 62 1 67 31 63 1 68 32 64 1 69 34 65 1 70 35 66 1 71 36 67 1 72 37 68 1 73 38 69 1 74 39 70 1 75 40 71 1 76 42 72 1 77 43 73 1 @SUBSTRUCTURE 1 noname 1