@MOLECULE DB02110 75 82 1 SMALL USER_CHARGES @ATOM 1 Co1 0.5164 -0.4209 -0.1954 Co 1 noname -0.0133 2 N1 0.5380 1.5618 -0.6551 N.3 1 noname -0.0858 3 N2 -0.3975 -1.7997 1.0088 N.3 1 noname -0.0793 4 N3 2.0099 -0.1581 1.1258 N.3 1 noname -0.0858 5 N4 -1.0867 -0.5805 -1.3931 N.3 1 noname -0.0793 6 C1 -0.3524 2.2225 -1.3464 C.2 1 noname -0.0911 7 C2 1.4024 2.4234 -0.1292 C.2 1 noname -0.1042 8 C3 -1.5973 -2.3091 0.8833 C.2 1 noname -0.0845 9 C4 0.1900 -2.2136 2.1382 C.2 1 noname -0.1052 10 C5 2.8636 0.8624 1.1109 C.2 1 noname -0.0911 11 C6 2.3811 -1.0882 1.9977 C.2 1 noname -0.1047 12 C7 -1.9899 -1.5584 -1.4131 C.2 1 noname -0.0845 13 C8 -1.4641 0.3328 -2.2958 C.2 1 noname -0.1047 14 C9 -0.2754 3.5472 -1.0945 C.2 1 noname -0.0205 15 C10 -1.2371 1.6944 -2.1916 C.2 1 noname -0.0385 16 C11 0.8719 3.6934 -0.3218 C.2 1 noname -0.0258 17 C12 2.5836 2.0784 0.4888 C.2 1 noname -0.0384 18 C13 -1.9306 -2.8480 2.0975 C.2 1 noname -0.0281 19 C14 -2.2905 -2.2907 -0.2736 C.2 1 noname -0.0337 20 C15 -0.7962 -2.8103 2.9169 C.2 1 noname -0.0325 21 C16 1.5323 -2.0987 2.4342 C.2 1 noname -0.0424 22 C17 3.9873 0.4623 1.8349 C.2 1 noname -0.0205 23 C18 3.6822 -0.7868 2.3931 C.2 1 noname -0.0258 24 C19 -2.7029 -1.4624 -2.6095 C.2 1 noname -0.0281 25 C20 -2.3199 -0.2680 -3.2154 C.2 1 noname -0.0324 26 C21 -1.1302 4.5220 -1.5054 C.2 1 noname -0.0509 27 C22 1.4170 4.9469 0.1912 C.3 1 noname 0.0108 28 C23 -3.2413 -3.3710 2.4721 C.3 1 noname -0.0164 29 C24 -0.6747 -3.2921 4.2898 C.3 1 noname 0.0088 30 C25 5.1523 1.1505 1.9723 C.2 1 noname -0.0509 31 C26 4.5558 -1.6094 3.2249 C.3 1 noname 0.0108 32 C27 -3.6664 -2.4296 -3.1271 C.3 1 noname -0.0164 33 C28 -2.7253 0.2404 -4.5226 C.3 1 noname 0.0088 34 C29 -2.4163 4.2419 -1.6956 C.2 1 noname -0.0809 35 C30 -4.0850 -2.2471 3.0769 C.3 1 noname 0.0376 36 C31 5.5658 1.9587 1.0003 C.2 1 noname -0.0809 37 C32 -5.0659 -2.0772 -2.6190 C.3 1 noname 0.0376 38 C33 -5.3956 -2.7701 3.4515 C.2 1 noname 0.1349 39 C34 -6.0293 -3.0444 -3.1366 C.2 1 noname 0.1349 40 O1 -6.2463 -2.0134 3.9676 O.2 1 noname -0.2558 41 O2 -5.6888 -4.0709 3.2406 O.3 1 noname -0.2188 42 O3 -7.2395 -2.9404 -2.8412 O.2 1 noname -0.2558 43 O4 -5.6133 -4.0510 -3.9342 O.3 1 noname -0.2188 44 H1 -1.7907 2.3961 -2.8155 H 1 noname 0.0661 45 H2 3.3674 2.8359 0.4854 H 1 noname 0.0661 46 H3 -3.1757 -2.9266 -0.2892 H 1 noname 0.0661 47 H4 1.9599 -2.8747 3.0690 H 1 noname 0.0661 48 H5 -0.7806 5.5388 -1.6842 H 1 noname 0.0623 49 H6 1.4087 4.9278 1.2810 H 1 noname 0.0280 50 H7 2.4408 5.0695 -0.1622 H 1 noname 0.0280 51 H8 0.8085 5.7794 -0.1622 H 1 noname 0.0280 52 H9 -3.7191 -3.6770 1.5414 H 1 noname 0.0322 53 H10 -3.0581 -4.1043 3.2575 H 1 noname 0.0322 54 H11 -0.6744 -4.3821 4.2936 H 1 noname 0.0280 55 H12 0.2570 -2.9270 4.7219 H 1 noname 0.0280 56 H13 -1.5161 -2.9270 4.8788 H 1 noname 0.0280 57 H14 5.7611 1.0534 2.8711 H 1 noname 0.0623 58 H15 4.3470 -1.4128 4.2764 H 1 noname 0.0280 59 H16 4.3761 -2.6627 3.0095 H 1 noname 0.0280 60 H17 5.5964 -1.3669 3.0095 H 1 noname 0.0280 61 H18 -3.6673 -2.3019 -4.2096 H 1 noname 0.0322 62 H19 -3.3903 -3.3900 -2.6918 H 1 noname 0.0322 63 H20 -2.9322 -0.5965 -5.1897 H 1 noname 0.0280 64 H21 -3.6233 0.8485 -4.4134 H 1 noname 0.0280 65 H22 -1.9232 0.8485 -4.9406 H 1 noname 0.0280 66 H23 -3.1443 5.0494 -1.7736 H 1 noname 0.0538 67 H24 -2.7425 3.2047 -1.7736 H 1 noname 0.0538 68 H25 -3.6072 -1.9411 4.0076 H 1 noname 0.0376 69 H26 -4.2681 -1.5138 2.2916 H 1 noname 0.0376 70 H27 4.8666 2.2899 0.2324 H 1 noname 0.0538 71 H28 6.6039 2.2899 0.9715 H 1 noname 0.0538 72 H29 -5.0650 -2.2049 -1.5365 H 1 noname 0.0376 73 H30 -5.3419 -1.1168 -3.0543 H 1 noname 0.0376 74 H31 -5.7894 -4.5172 4.0845 H 1 noname 0.2213 75 H32 -5.3104 -4.7838 -3.3930 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 2 15 7 16 1 16 7 17 2 17 8 18 1 18 8 19 2 19 9 20 1 20 9 21 2 21 10 22 2 22 10 17 1 23 11 23 2 24 11 21 1 25 12 24 2 26 12 19 1 27 13 25 2 28 13 15 1 29 14 26 1 30 14 16 2 31 16 27 1 32 18 28 1 33 18 20 2 34 20 29 1 35 22 30 1 36 22 23 1 37 23 31 1 38 24 32 1 39 24 25 1 40 25 33 1 41 26 34 2 42 28 35 1 43 30 36 2 44 32 37 1 45 35 38 1 46 37 39 1 47 38 40 2 48 38 41 1 49 39 42 2 50 39 43 1 51 15 44 1 52 17 45 1 53 19 46 1 54 21 47 1 55 26 48 1 56 27 49 1 57 27 50 1 58 27 51 1 59 28 52 1 60 28 53 1 61 29 54 1 62 29 55 1 63 29 56 1 64 30 57 1 65 31 58 1 66 31 59 1 67 31 60 1 68 32 61 1 69 32 62 1 70 33 63 1 71 33 64 1 72 33 65 1 73 34 66 1 74 34 67 1 75 35 68 1 76 35 69 1 77 36 70 1 78 36 71 1 79 37 72 1 80 37 73 1 81 41 74 1 82 43 75 1 @SUBSTRUCTURE 1 noname 1