@MOLECULE DB01732 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 0.3258 -3.3622 1.2148 O.2 1 noname -0.2892 2 C1 0.3530 -2.1203 1.0753 C.2 1 noname -0.0258 3 N1 -0.5652 -1.1984 1.7980 N.3 1 noname -0.0525 4 N2 1.3045 -1.4240 0.1730 N.3 1 noname -0.0525 5 C2 0.0807 -0.4064 2.8694 C.3 1 noname 0.0712 6 C3 -1.9363 -1.0884 1.4881 C.3 1 noname 0.0327 7 C4 2.4183 -0.8741 0.9362 C.3 1 noname 0.0712 8 C5 1.1523 -1.3105 -1.2241 C.3 1 noname 0.0327 9 C6 0.9253 0.8093 2.3469 C.3 1 noname 0.0999 10 C7 -0.9849 0.0951 3.8460 C.3 1 noname 0.0721 11 C8 -2.1246 -0.0554 0.4737 C.2 1 noname -0.0485 12 C9 2.0743 0.5818 1.3096 C.3 1 noname 0.0999 13 C10 2.6165 -1.6946 2.2123 C.3 1 noname 0.0721 14 C11 1.7970 -2.4459 -1.8777 C.2 1 noname -0.0485 15 O2 0.0519 1.8228 1.8710 O.3 1 noname -0.3885 16 O3 -0.3655 0.8547 4.8735 O.3 1 noname -0.2739 17 C12 -2.6956 -0.3801 -0.7513 C.2 1 noname -0.0530 18 C13 -1.7330 1.2528 0.7330 C.2 1 noname -0.0530 19 O4 3.2486 1.2475 1.7502 O.3 1 noname -0.3885 20 O5 3.7014 -1.1591 2.9557 O.3 1 noname -0.2739 21 C14 1.0492 -3.3066 -2.6726 C.2 1 noname -0.0530 22 C15 3.1585 -2.6660 -1.7049 C.2 1 noname -0.0530 23 C16 -1.3058 1.2972 5.7351 C.2 1 noname -0.0007 24 C17 -2.8749 0.6034 -1.7170 C.2 1 noname -0.0594 25 C18 -1.9123 2.2364 -0.2327 C.2 1 noname -0.0594 26 C19 3.8763 -1.8830 4.0817 C.2 1 noname -0.0007 27 C20 1.6629 -4.3875 -3.2948 C.2 1 noname -0.0594 28 C21 3.7723 -3.7468 -2.3271 C.2 1 noname -0.0594 29 C22 -0.9364 2.0685 6.8309 C.2 1 noname -0.0309 30 C23 -2.6433 0.9816 5.5265 C.2 1 noname -0.0309 31 C24 -2.4832 1.9117 -1.4577 C.2 1 noname -0.0613 32 C25 4.8867 -1.5459 4.9748 C.2 1 noname -0.0309 33 C26 3.0460 -2.9655 4.3479 C.2 1 noname -0.0309 34 C27 3.0245 -4.6076 -3.1220 C.2 1 noname -0.0613 35 C28 -1.9046 2.5242 7.7181 C.2 1 noname -0.0524 36 C29 -3.6115 1.4373 6.4137 C.2 1 noname -0.0524 37 C30 5.0667 -2.2914 6.1341 C.2 1 noname -0.0524 38 C31 3.2260 -3.7109 5.5072 C.2 1 noname -0.0524 39 C32 -3.2421 2.2085 7.5095 C.2 1 noname -0.0728 40 C33 4.2364 -3.3739 6.4003 C.2 1 noname -0.0728 41 H1 0.7509 -1.1215 3.3466 H 1 noname 0.0525 42 H2 -2.2238 -2.0400 1.0409 H 1 noname 0.0486 43 H3 -2.4267 -0.7439 2.3986 H 1 noname 0.0486 44 H4 3.3084 -0.9346 0.3100 H 1 noname 0.0525 45 H5 0.0828 -1.3864 -1.4202 H 1 noname 0.0486 46 H6 1.6979 -0.4135 -1.5171 H 1 noname 0.0486 47 H7 1.4335 1.1932 3.2314 H 1 noname 0.0645 48 H8 -1.6278 0.7961 3.3135 H 1 noname 0.0589 49 H9 -1.4191 -0.7707 4.3459 H 1 noname 0.0589 50 H10 1.7630 1.0558 0.3787 H 1 noname 0.0645 51 H11 1.7371 -1.5579 2.8417 H 1 noname 0.0589 52 H12 2.9292 -2.6980 1.9234 H 1 noname 0.0589 53 H13 -0.3429 2.2809 2.6165 H 1 noname 0.2106 54 H14 -3.0027 -1.4060 -0.9546 H 1 noname 0.0626 55 H15 -1.2852 1.5075 1.6937 H 1 noname 0.0626 56 H16 3.2688 1.2590 2.7100 H 1 noname 0.2106 57 H17 -0.0185 -3.1340 -2.8081 H 1 noname 0.0626 58 H18 3.7449 -1.9910 -1.0815 H 1 noname 0.0626 59 H19 -3.3226 0.3488 -2.6776 H 1 noname 0.0622 60 H20 -1.6051 3.2622 -0.0294 H 1 noname 0.0622 61 H21 1.0765 -5.0625 -3.9182 H 1 noname 0.0622 62 H22 4.8400 -3.9194 -2.1916 H 1 noname 0.0622 63 H23 0.1124 2.3160 6.9945 H 1 noname 0.0650 64 H24 -2.9329 0.3768 4.6672 H 1 noname 0.0650 65 H25 -2.6238 2.6829 -2.2150 H 1 noname 0.0622 66 H26 5.5378 -0.6971 4.7660 H 1 noname 0.0650 67 H27 2.2537 -3.2299 3.6476 H 1 noname 0.0650 68 H28 3.5057 -5.4552 -3.6099 H 1 noname 0.0622 69 H29 -1.6150 3.1290 8.5775 H 1 noname 0.0623 70 H30 -4.6603 1.1898 6.2501 H 1 noname 0.0623 71 H31 5.8590 -2.0270 6.8344 H 1 noname 0.0623 72 H32 2.5749 -4.5598 5.7160 H 1 noname 0.0623 73 H33 -4.0013 2.5659 8.2053 H 1 noname 0.0622 74 H34 4.3776 -3.9584 7.3094 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 15 1 15 9 12 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 1 20 13 20 1 21 14 21 2 22 14 22 1 23 16 23 1 24 17 24 1 25 18 25 2 26 20 26 1 27 21 27 1 28 22 28 2 29 23 29 2 30 23 30 1 31 24 31 2 32 25 31 1 33 26 32 2 34 26 33 1 35 27 34 2 36 28 34 1 37 29 35 1 38 30 36 2 39 32 37 1 40 33 38 2 41 35 39 2 42 36 39 1 43 37 40 2 44 38 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 12 50 1 55 13 51 1 56 13 52 1 57 15 53 1 58 17 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 24 59 1 64 25 60 1 65 27 61 1 66 28 62 1 67 29 63 1 68 30 64 1 69 31 65 1 70 32 66 1 71 33 67 1 72 34 68 1 73 35 69 1 74 36 70 1 75 37 71 1 76 38 72 1 77 39 73 1 78 40 74 1 @SUBSTRUCTURE 1 noname 1