@MOLECULE DB02577 75 82 1 SMALL USER_CHARGES @ATOM 1 Fe1 1.5683 -4.3226 -3.7539 Fe 1 noname 1.2139 2 N1 0.4763 -5.6852 -4.5672 N.3 1 noname -0.0709 3 N2 2.5205 -3.2858 -2.4437 N.3 1 noname -0.0634 4 N3 0.1188 -3.0414 -3.8717 N.3 1 noname -0.0709 5 N4 3.1426 -5.4254 -3.9867 N.3 1 noname -0.0634 6 C1 0.8505 -6.9148 -4.8448 C.2 1 noname -0.0790 7 C2 -0.8184 -5.5961 -4.9033 C.2 1 noname -0.0916 8 C3 3.6587 -3.5870 -1.8517 C.2 1 noname -0.0713 9 C4 2.0177 -2.2005 -1.8395 C.2 1 noname -0.0925 10 C5 -0.9919 -3.1747 -4.6108 C.2 1 noname -0.0790 11 C6 0.1140 -1.8040 -3.3530 C.2 1 noname -0.0921 12 C7 4.3715 -5.1684 -3.5294 C.2 1 noname -0.0713 13 C8 3.2265 -6.4702 -4.8251 C.2 1 noname -0.0920 14 C9 -0.2310 -7.7244 -5.0064 C.2 1 noname -0.0117 15 C10 2.1257 -7.2776 -5.0775 C.2 1 noname -0.0253 16 C11 -1.3319 -6.8755 -5.0971 C.2 1 noname -0.0169 17 C12 -1.4665 -4.3961 -5.0610 C.2 1 noname -0.0251 18 C13 3.7472 -2.9075 -0.6553 C.2 1 noname -0.0191 19 C14 4.5874 -4.4033 -2.3933 C.2 1 noname -0.0202 20 C15 2.6988 -1.9915 -0.6442 C.2 1 noname -0.0236 21 C16 0.9695 -1.4342 -2.3258 C.2 1 noname -0.0291 22 C17 -1.5752 -1.9219 -4.7930 C.2 1 noname -0.0117 23 C18 -0.8644 -1.0296 -3.9851 C.2 1 noname -0.0169 24 C19 5.2896 -5.8632 -4.3150 C.2 1 noname -0.0191 25 C20 4.5555 -6.6958 -5.1832 C.2 1 noname -0.0235 26 C21 -0.2362 -9.0830 -5.0671 C.2 1 noname -0.0486 27 C22 -2.7225 -7.2470 -5.3421 C.3 1 noname 0.0127 28 C23 4.7434 -3.1088 0.3929 C.3 1 noname -0.0163 29 C24 2.3819 -1.0197 0.3984 C.3 1 noname 0.0107 30 C25 -2.6297 -1.6256 -5.5992 C.2 1 noname -0.0486 31 C26 -1.0942 0.4042 -3.8334 C.3 1 noname 0.0127 32 C27 6.7438 -5.7492 -4.2504 C.3 1 noname -0.0163 33 C28 5.0679 -7.5887 -6.2185 C.3 1 noname 0.0107 34 C29 0.6856 -9.7815 -4.4103 C.2 1 noname -0.0806 35 C30 5.9441 -2.1956 0.1374 C.3 1 noname 0.0376 36 C31 -2.8390 -2.3316 -6.7067 C.2 1 noname -0.0806 37 C32 7.2909 -6.7665 -3.2471 C.3 1 noname 0.0376 38 C33 6.9403 -2.3969 1.1856 C.2 1 noname 0.1349 39 C34 8.7450 -6.6526 -3.1825 C.2 1 noname 0.1349 40 O1 8.0899 -2.7876 0.8885 O.2 1 noname -0.2558 41 O2 6.6199 -2.1611 2.4756 O.3 1 noname -0.2188 42 O3 9.3021 -6.3668 -2.1005 O.2 1 noname -0.2558 43 O4 9.4880 -6.8559 -4.2911 O.3 1 noname -0.2188 44 H1 2.2743 -8.2751 -5.4910 H 1 noname 0.0663 45 H2 -2.4249 -4.4143 -5.5799 H 1 noname 0.0663 46 H3 5.5539 -4.4465 -1.8913 H 1 noname 0.0663 47 H4 0.8044 -0.4614 -1.8626 H 1 noname 0.0663 48 H5 -0.9873 -9.6179 -5.6484 H 1 noname 0.0623 49 H6 -3.2351 -7.3840 -4.3900 H 1 noname 0.0280 50 H7 -3.2149 -6.4574 -5.9096 H 1 noname 0.0280 51 H8 -2.7555 -8.1770 -5.9096 H 1 noname 0.0280 52 H9 4.2729 -2.7823 1.3203 H 1 noname 0.0322 53 H10 5.0848 -4.1386 0.2881 H 1 noname 0.0322 54 H11 2.1042 -1.5448 1.3122 H 1 noname 0.0280 55 H12 3.2541 -0.3944 0.5894 H 1 noname 0.0280 56 H13 1.5510 -0.3944 0.0717 H 1 noname 0.0280 57 H14 -3.3144 -0.8135 -5.3550 H 1 noname 0.0623 58 H15 -1.1345 0.6556 -2.7736 H 1 noname 0.0280 59 H16 -0.2811 0.9545 -4.3068 H 1 noname 0.0280 60 H17 -2.0386 0.6728 -4.3068 H 1 noname 0.0280 61 H18 7.1106 -6.0303 -5.2375 H 1 noname 0.0322 62 H19 6.9492 -4.7542 -3.8556 H 1 noname 0.0322 63 H20 4.9166 -8.6240 -5.9129 H 1 noname 0.0280 64 H21 4.5371 -7.4043 -7.1525 H 1 noname 0.0280 65 H22 6.1324 -7.4043 -6.3631 H 1 noname 0.0280 66 H23 0.4931 -10.8201 -4.1412 H 1 noname 0.0538 67 H24 1.6334 -9.3154 -4.1412 H 1 noname 0.0538 68 H25 6.4146 -2.5222 -0.7900 H 1 noname 0.0376 69 H26 5.6027 -1.1658 0.2421 H 1 noname 0.0376 70 H27 -3.8523 -2.6209 -6.9853 H 1 noname 0.0538 71 H28 -1.9972 -2.6209 -7.3359 H 1 noname 0.0538 72 H29 6.9241 -6.4854 -2.2599 H 1 noname 0.0376 73 H30 7.0855 -7.7615 -3.6419 H 1 noname 0.0376 74 H31 6.5058 -2.9964 2.9348 H 1 noname 0.2213 75 H32 9.5882 -7.7989 -4.4407 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