@MOLECULE DB02199 77 84 1 SMALL USER_CHARGES @ATOM 1 Fe1 0.5413 -0.4721 0.0651 Fe 1 noname -0.0114 2 N1 0.4884 1.3327 0.7328 N.3 1 noname -0.0791 3 N2 0.3037 -1.8585 -1.2418 N.3 1 noname -0.0793 4 N3 -1.0682 -0.9550 1.0078 N.3 1 noname -0.0791 5 N4 2.3269 -0.1707 -0.5825 N.3 1 noname -0.0793 6 C1 -0.5130 1.8428 1.4577 C.2 1 noname -0.0886 7 C2 1.3118 2.3104 0.4437 C.2 1 noname -0.0892 8 C3 1.0946 -2.1356 -2.2544 C.2 1 noname -0.0845 9 C4 -0.7335 -2.7077 -1.2675 C.2 1 noname -0.1047 10 C5 -1.6731 -0.2430 1.9776 C.2 1 noname -0.0886 11 C6 -1.7333 -2.1170 0.8780 C.2 1 noname -0.0892 12 C7 3.0401 -0.9710 -1.3886 C.2 1 noname -0.0845 13 C8 3.1011 0.8730 -0.2604 C.2 1 noname -0.1047 14 C9 -0.4566 3.2323 1.3302 C.2 1 noname -0.0124 15 C10 -1.4030 1.1044 2.2009 C.2 1 noname -0.0340 16 C11 0.7241 3.5190 0.6480 C.2 1 noname -0.0124 17 C12 2.5847 2.1103 0.0634 C.2 1 noname -0.0383 18 C13 0.3596 -2.7979 -3.1869 C.2 1 noname -0.0281 19 C14 2.4081 -1.8218 -2.3077 C.2 1 noname -0.0337 20 C15 -0.8029 -3.2368 -2.5499 C.2 1 noname -0.0324 21 C16 -1.5517 -2.9813 -0.1956 C.2 1 noname -0.0383 22 C17 -2.6094 -1.0418 2.6259 C.2 1 noname -0.0124 23 C18 -2.6456 -2.2481 1.9212 C.2 1 noname -0.0124 24 C19 4.3746 -0.5977 -1.3064 C.2 1 noname -0.0281 25 C20 4.4219 0.5924 -0.5752 C.2 1 noname -0.0324 26 C21 -1.3734 4.1291 1.7828 C.2 1 noname -0.0483 27 C22 1.1871 4.7405 0.2694 C.2 1 noname -0.0483 28 C23 0.7173 -3.0097 -4.5865 C.3 1 noname -0.0164 29 C24 -1.8619 -4.0711 -3.1103 C.3 1 noname 0.0088 30 C25 -3.3418 -0.7147 3.7242 C.2 1 noname -0.0483 31 C26 -3.4176 -3.3328 2.1989 C.2 1 noname -0.0483 32 C27 5.5130 -1.3128 -1.8759 C.3 1 noname -0.0164 33 C28 5.6048 1.3709 -0.2201 C.3 1 noname 0.0088 34 C29 -2.6556 3.7855 1.8644 C.2 1 noname -0.0805 35 C30 0.4838 5.8341 0.5491 C.2 1 noname -0.0805 36 C31 0.1823 -1.8511 -5.4306 C.3 1 noname 0.0376 37 C32 -2.8490 0.1312 4.6244 C.2 1 noname -0.0805 38 C33 -2.9860 -4.5526 1.8909 C.2 1 noname -0.0805 39 C34 5.7745 -0.8069 -3.2959 C.3 1 noname 0.0376 40 C35 0.5400 -2.0629 -6.8301 C.2 1 noname 0.1349 41 C36 6.9129 -1.5220 -3.8654 C.2 1 noname 0.1349 42 O1 0.1979 -1.2286 -7.6958 O.2 1 noname -0.2558 43 O2 1.2403 -3.1598 -7.1893 O.3 1 noname -0.2188 44 O3 7.2980 -1.2610 -5.0256 O.2 1 noname -0.2558 45 O4 7.5496 -2.4650 -3.1389 O.3 1 noname -0.2188 46 H1 -1.9229 1.6152 3.0113 H 1 noname 0.0661 47 H2 3.2265 2.9900 0.0156 H 1 noname 0.0661 48 H3 2.9782 -2.2710 -3.1210 H 1 noname 0.0661 49 H4 -2.0839 -3.9326 -0.1971 H 1 noname 0.0661 50 H5 -1.0773 5.1341 2.0834 H 1 noname 0.0623 51 H6 2.1320 4.8440 -0.2640 H 1 noname 0.0623 52 H7 1.8059 -2.9711 -4.6268 H 1 noname 0.0322 53 H8 0.1921 -3.9130 -4.8968 H 1 noname 0.0322 54 H9 -2.4353 -4.5228 -2.3009 H 1 noname 0.0280 55 H10 -2.5213 -3.4575 -3.7243 H 1 noname 0.0280 56 H11 -1.4198 -4.8557 -3.7243 H 1 noname 0.0280 57 H12 -4.3345 -1.1352 3.8847 H 1 noname 0.0623 58 H13 -4.3927 -3.2234 2.6735 H 1 noname 0.0623 59 H14 6.3740 -1.0402 -1.2655 H 1 noname 0.0322 60 H15 5.2054 -2.3559 -1.9494 H 1 noname 0.0322 61 H16 5.6904 1.4272 0.8651 H 1 noname 0.0280 62 H17 6.4929 0.8899 -0.6301 H 1 noname 0.0280 63 H18 5.5144 2.3768 -0.6301 H 1 noname 0.0280 64 H19 -3.4254 4.5565 1.8978 H 1 noname 0.0538 65 H20 -2.9367 2.7329 1.8978 H 1 noname 0.0538 66 H21 0.9896 6.7928 0.6637 H 1 noname 0.0538 67 H22 -0.5983 5.7718 0.6637 H 1 noname 0.0538 68 H23 -0.9063 -1.8897 -5.3903 H 1 noname 0.0376 69 H24 0.7075 -0.9478 -5.1203 H 1 noname 0.0376 70 H25 -1.8314 0.0027 4.9933 H 1 noname 0.0538 71 H26 -3.4627 0.9531 4.9933 H 1 noname 0.0538 72 H27 -3.6991 -5.3672 1.7646 H 1 noname 0.0538 73 H28 -1.9193 -4.7376 1.7646 H 1 noname 0.0538 74 H29 4.9135 -1.0795 -3.9063 H 1 noname 0.0376 75 H30 6.0821 0.2362 -3.2224 H 1 noname 0.0376 76 H31 1.5359 -3.6227 -6.4020 H 1 noname 0.2213 77 H32 7.4280 -2.2849 -2.2039 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 15 1 23 11 23 2 24 11 21 1 25 12 24 2 26 12 19 1 27 13 25 2 28 13 17 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 27 35 2 43 28 36 1 44 30 37 2 45 31 38 2 46 32 39 1 47 36 40 1 48 39 41 1 49 40 42 2 50 40 43 1 51 41 44 2 52 41 45 1 53 15 46 1 54 17 47 1 55 19 48 1 56 21 49 1 57 26 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 32 59 1 67 32 60 1 68 33 61 1 69 33 62 1 70 33 63 1 71 34 64 1 72 34 65 1 73 35 66 1 74 35 67 1 75 36 68 1 76 36 69 1 77 37 70 1 78 37 71 1 79 38 72 1 80 38 73 1 81 39 74 1 82 39 75 1 83 43 76 1 84 45 77 1 @SUBSTRUCTURE 1 noname 1