@MOLECULE DB04803 65 72 1 SMALL USER_CHARGES @ATOM 1 Fe1 -1.2631 -0.5708 1.3548 Fe 1 noname 0.3115 2 N1 0.3636 -0.1497 2.2731 N.2 1 noname -0.0733 3 N2 -1.3186 1.2032 0.5918 N.3 1 noname -0.0341 4 N3 -2.5024 -1.1356 -0.0269 N.3 1 noname -0.0376 5 N4 -1.3812 -2.2956 2.2121 N.3 1 noname -0.0595 6 C1 1.0073 0.9737 2.2785 C.2 1 noname 0.1092 7 C2 1.0149 -0.9338 3.0492 C.2 1 noname 0.1091 8 C3 -2.1663 1.6895 -0.3333 C.2 1 noname -0.0189 9 C4 -0.5891 2.2450 1.0243 C.2 1 noname -0.0592 10 C5 -2.8833 -0.4190 -1.1015 C.2 1 noname -0.0089 11 C6 -2.9022 -2.3987 -0.2325 C.2 1 noname -0.0859 12 C7 -2.1408 -3.3423 1.8574 C.2 1 noname -0.0970 13 C8 -0.5222 -2.7731 3.1039 C.2 1 noname -0.0665 14 C9 2.1475 0.8724 2.9481 C.2 1 noname 0.0508 15 C10 0.5687 2.1223 1.7523 C.2 1 noname 0.0327 16 C11 2.1579 -0.3612 3.4411 C.2 1 noname 0.0512 17 C12 0.6130 -2.1571 3.4539 C.2 1 noname 0.0302 18 O1 -2.9219 0.9570 -1.2167 O.3 1 noname -0.3553 19 C13 -2.1380 3.0800 -0.3112 C.2 1 noname 0.0202 20 C14 -1.1203 3.4399 0.5646 C.2 1 noname 0.0000 21 C15 -3.2839 -1.2825 -2.1171 C.2 1 noname 0.0247 22 C16 -3.2898 -2.5538 -1.5601 C.2 1 noname -0.0080 23 C17 -2.9241 -3.3879 0.7364 C.2 1 noname -0.0363 24 C18 -1.9102 -4.4435 2.6887 C.2 1 noname -0.0344 25 C19 -0.8453 -4.0345 3.4992 C.2 1 noname -0.0298 26 C20 3.1524 1.8775 3.1059 C.3 1 noname 0.0266 27 C21 3.1874 -0.9584 4.2339 C.3 1 noname -0.0121 28 C22 -3.0063 3.9836 -1.0603 C.3 1 noname 0.0233 29 C23 -0.7286 4.6985 0.8995 C.2 1 noname -0.0474 30 C24 -3.6046 -0.9483 -3.3958 C.2 1 noname -0.0367 31 C25 -3.6338 -3.8033 -2.2323 C.3 1 noname 0.0133 32 C26 -2.6159 -5.7215 2.7064 C.3 1 noname 0.0076 33 C27 4.2028 -1.6449 3.3181 C.3 1 noname 0.0377 34 C28 -0.2137 4.9367 2.1025 C.2 1 noname -0.0806 35 C29 -3.0293 0.1031 -3.9725 C.2 1 noname -0.0782 36 C30 5.2539 -2.2545 4.1275 C.2 1 noname 0.1349 37 O2 5.4512 -3.4875 4.0700 O.2 1 noname -0.2558 38 O3 6.0127 -1.4866 4.9381 O.3 1 noname -0.2188 39 H1 1.1864 3.0035 1.9255 H 1 noname 0.0706 40 H2 1.2709 -2.7020 4.1309 H 1 noname 0.0706 41 H3 -3.5890 -4.2424 0.6108 H 1 noname 0.0661 42 H4 -0.3560 -4.5967 4.2946 H 1 noname 0.0645 43 H5 3.3275 2.0526 4.1674 H 1 noname 0.0282 44 H6 4.0772 1.5437 2.6353 H 1 noname 0.0282 45 H7 2.8184 2.8022 2.6353 H 1 noname 0.0282 46 H8 3.6912 -0.1301 4.7321 H 1 noname 0.0324 47 H9 2.6926 -1.7297 4.8241 H 1 noname 0.0324 48 H10 -3.5877 4.5887 -0.3646 H 1 noname 0.0281 49 H11 -2.3979 4.6350 -1.6877 H 1 noname 0.0281 50 H12 -3.6814 3.4018 -1.6877 H 1 noname 0.0281 51 H13 -0.8283 5.5252 0.1962 H 1 noname 0.0623 52 H14 -4.3305 -1.5293 -3.9646 H 1 noname 0.0624 53 H15 -3.8450 -4.5705 -1.4874 H 1 noname 0.0280 54 H16 -4.5147 -3.6500 -2.8557 H 1 noname 0.0280 55 H17 -2.7986 -4.1224 -2.8557 H 1 noname 0.0280 56 H18 -2.7855 -6.0286 3.7384 H 1 noname 0.0280 57 H19 -3.5736 -5.6148 2.1970 H 1 noname 0.0280 58 H20 -2.0154 -6.4752 2.1970 H 1 noname 0.0280 59 H21 3.6922 -2.4689 2.8198 H 1 noname 0.0376 60 H22 4.6908 -0.8694 2.7278 H 1 noname 0.0376 61 H23 0.8651 5.0343 2.2240 H 1 noname 0.0538 62 H24 -0.8706 5.0343 2.9668 H 1 noname 0.0538 63 H25 -1.9655 0.0809 -4.2088 H 1 noname 0.0538 64 H26 -3.6217 0.9870 -4.2088 H 1 noname 0.0538 65 H27 5.8106 -1.6911 5.8540 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 2 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 1 17 8 18 1 18 8 19 2 19 9 20 2 20 9 15 1 21 10 21 2 22 10 18 1 23 11 22 2 24 11 23 1 25 12 24 1 26 12 23 2 27 13 25 1 28 13 17 2 29 14 26 1 30 14 16 2 31 16 27 1 32 19 28 1 33 19 20 1 34 20 29 1 35 21 30 1 36 21 22 1 37 22 31 1 38 24 32 1 39 24 25 2 40 27 33 1 41 29 34 2 42 30 35 2 43 33 36 1 44 36 37 2 45 36 38 1 46 15 39 1 47 17 40 1 48 23 41 1 49 25 42 1 50 26 43 1 51 26 44 1 52 26 45 1 53 27 46 1 54 27 47 1 55 28 48 1 56 28 49 1 57 28 50 1 58 29 51 1 59 30 52 1 60 31 53 1 61 31 54 1 62 31 55 1 63 32 56 1 64 32 57 1 65 32 58 1 66 33 59 1 67 33 60 1 68 34 61 1 69 34 62 1 70 35 63 1 71 35 64 1 72 38 65 1 @SUBSTRUCTURE 1 noname 1