@MOLECULE DB02182 77 84 1 SMALL USER_CHARGES @ATOM 1 Fe1 1.7175 -1.5398 2.0551 Fe 1 noname -0.0141 2 N1 0.8820 -1.5857 3.7756 N.3 1 noname -0.0858 3 N2 2.7635 -1.9957 0.5174 N.3 1 noname -0.0793 4 N3 2.9549 -0.1770 2.6212 N.3 1 noname -0.0793 5 N4 0.2086 -2.4722 1.3058 N.3 1 noname -0.0919 6 C1 1.2159 -0.8197 4.8200 C.2 1 noname -0.0912 7 C2 -0.0860 -2.3905 4.1507 C.2 1 noname -0.1047 8 C3 4.0239 -1.5995 0.3229 C.2 1 noname -0.0845 9 C4 2.4368 -2.8039 -0.4632 C.2 1 noname -0.1053 10 C5 4.0498 0.2155 1.9565 C.2 1 noname -0.0845 11 C6 2.8064 0.6161 3.6922 C.2 1 noname -0.1047 12 C7 -0.9467 -2.7506 1.9241 C.2 1 noname -0.1050 13 C8 0.0914 -2.7835 0.0137 C.2 1 noname -0.1069 14 C9 0.7469 -1.4544 5.9632 C.2 1 noname -0.0205 15 C10 1.9342 0.3469 4.7378 C.2 1 noname -0.0385 16 C11 -0.0187 -2.5303 5.5049 C.2 1 noname -0.0258 17 C12 -1.0251 -2.8824 3.3149 C.2 1 noname -0.0420 18 C13 4.5884 -2.4425 -0.6234 C.2 1 noname -0.0281 19 C14 4.6192 -0.5148 0.9227 C.2 1 noname -0.0337 20 C15 3.5515 -3.2395 -1.1107 C.2 1 noname -0.0325 21 C16 1.1721 -3.1246 -0.7644 C.2 1 noname -0.0427 22 C17 4.5133 1.4127 2.5060 C.2 1 noname -0.0281 23 C18 3.7086 1.6757 3.6179 C.2 1 noname -0.0324 24 C19 -1.9184 -2.9387 0.9397 C.2 1 noname -0.0325 25 C20 -1.2483 -2.9574 -0.2931 C.2 1 noname -0.0331 26 C21 0.9828 -1.1030 7.2556 C.2 1 noname -0.0509 27 C22 -0.6224 -3.5871 6.3114 C.3 1 noname 0.0108 28 C23 5.9902 -2.4872 -1.0292 C.3 1 noname -0.0164 29 C24 3.6429 -4.3087 -2.1007 C.3 1 noname 0.0088 30 C25 5.6201 2.2287 2.0156 C.3 1 noname -0.0164 31 C26 3.7953 2.8234 4.5162 C.3 1 noname 0.0088 32 C27 -3.3553 -3.0874 1.1519 C.3 1 noname 0.0145 33 C28 -1.8380 -3.1247 -1.6182 C.3 1 noname 0.0087 34 C29 2.1211 -0.4979 7.5831 C.2 1 noname -0.0809 35 C30 6.2132 -1.5270 -2.1993 C.3 1 noname 0.0376 36 C31 6.9214 1.7758 2.6808 C.3 1 noname 0.0376 37 C32 -4.0214 -1.7105 1.1151 C.3 1 noname -0.0612 38 C33 7.6149 -1.5717 -2.6051 C.2 1 noname 0.1349 39 C34 8.0283 2.5918 2.1903 C.2 1 noname 0.1349 40 O1 7.9183 -1.9145 -3.7683 O.2 1 noname -0.2558 41 O2 8.5835 -1.2427 -1.7241 O.3 1 noname -0.2188 42 O3 8.9881 2.0524 1.5984 O.2 1 noname -0.2558 43 O4 8.0153 3.9289 2.3762 O.3 1 noname -0.2188 44 H1 1.8076 1.0849 5.5299 H 1 noname 0.0661 45 H2 -1.8678 -3.3988 3.7744 H 1 noname 0.0661 46 H3 5.6014 -0.2158 0.5565 H 1 noname 0.0661 47 H4 1.0152 -3.6883 -1.6841 H 1 noname 0.0661 48 H5 0.2518 -1.3085 8.0375 H 1 noname 0.0623 49 H6 -0.4910 -3.3572 7.3687 H 1 noname 0.0280 50 H7 -1.6862 -3.6551 6.0837 H 1 noname 0.0280 51 H8 -0.1406 -4.5380 6.0837 H 1 noname 0.0280 52 H9 6.5601 -2.1096 -0.1803 H 1 noname 0.0322 53 H10 6.1640 -3.4989 -1.3957 H 1 noname 0.0322 54 H11 3.7251 -5.2691 -1.5917 H 1 noname 0.0280 55 H12 2.7493 -4.3035 -2.7247 H 1 noname 0.0280 56 H13 4.5227 -4.1518 -2.7247 H 1 noname 0.0280 57 H14 5.7025 2.0131 0.9504 H 1 noname 0.0322 58 H15 5.4151 3.2452 2.3517 H 1 noname 0.0322 59 H16 3.7692 2.4785 5.5499 H 1 noname 0.0280 60 H17 4.7281 3.3572 4.3347 H 1 noname 0.0280 61 H18 2.9532 3.4912 4.3347 H 1 noname 0.0280 62 H19 -3.7270 -3.6558 0.2994 H 1 noname 0.0314 63 H20 -3.4699 -3.4817 2.1616 H 1 noname 0.0314 64 H21 -1.9368 -4.1872 -1.8404 H 1 noname 0.0280 65 H22 -2.8218 -2.6559 -1.6400 H 1 noname 0.0280 66 H23 -1.1955 -2.6559 -2.3636 H 1 noname 0.0280 67 H24 3.0306 -1.0835 7.7173 H 1 noname 0.0538 68 H25 2.1444 0.5835 7.7173 H 1 noname 0.0538 69 H26 5.6432 -1.9046 -3.0482 H 1 noname 0.0376 70 H27 6.0393 -0.5153 -1.8328 H 1 noname 0.0376 71 H28 6.8391 1.9914 3.7460 H 1 noname 0.0376 72 H29 7.1265 0.7594 2.3447 H 1 noname 0.0376 73 H30 -4.1903 -1.3612 2.1338 H 1 noname 0.0234 74 H31 -3.3730 -1.0070 0.5927 H 1 noname 0.0234 75 H32 -4.9753 -1.7822 0.5927 H 1 noname 0.0234 76 H33 8.2538 -1.3546 -0.8295 H 1 noname 0.2213 77 H34 8.0134 4.1213 3.3167 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 19 1 23 11 23 2 24 11 15 1 25 12 24 2 26 12 17 1 27 13 25 2 28 13 21 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 1 44 32 37 1 45 35 38 1 46 36 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 30 58 1 66 31 59 1 67 31 60 1 68 31 61 1 69 32 62 1 70 32 63 1 71 33 64 1 72 33 65 1 73 33 66 1 74 34 67 1 75 34 68 1 76 35 69 1 77 35 70 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 37 75 1 83 41 76 1 84 43 77 1 @SUBSTRUCTURE 1 noname 1