@MOLECULE DB04009 81 88 1 SMALL USER_CHARGES @ATOM 1 Fe1 0.5179 -1.7763 1.5027 Fe 1 noname -0.0133 2 N1 -1.0425 -2.3972 2.4284 N.3 1 noname -0.0858 3 N2 2.2856 -1.3829 0.8778 N.3 1 noname -0.0793 4 N3 0.1303 0.0545 1.9842 N.3 1 noname -0.0858 5 N4 0.4879 -3.3814 0.4300 N.3 1 noname -0.0793 6 C1 -1.8613 -1.6568 3.1806 C.2 1 noname -0.0911 7 C2 -1.4201 -3.6435 2.5602 C.2 1 noname -0.1047 8 C3 3.0777 -2.1600 0.1733 C.2 1 noname -0.0845 9 C4 2.9085 -0.2213 1.1013 C.2 1 noname -0.1047 10 C5 0.9485 1.0956 1.7656 C.2 1 noname -0.0911 11 C6 -1.0261 0.5182 2.4898 C.2 1 noname -0.1042 12 C7 1.3223 -3.6817 -0.5733 C.2 1 noname -0.0845 13 C8 -0.4841 -4.3054 0.4680 C.2 1 noname -0.1052 14 C9 -2.4531 -2.5250 4.1020 C.2 1 noname -0.0205 15 C10 -2.0133 -0.2995 3.0365 C.2 1 noname -0.0384 16 C11 -2.1058 -3.8155 3.7180 C.2 1 noname -0.0258 17 C12 -1.2477 -4.5587 1.6004 C.2 1 noname -0.0424 18 C13 4.3581 -1.7214 0.3569 C.2 1 noname -0.0281 19 C14 2.6351 -3.1728 -0.6057 C.2 1 noname -0.0337 20 C15 4.2625 -0.4408 0.9017 C.2 1 noname -0.0324 21 C16 2.2891 0.9677 1.4209 C.2 1 noname -0.0385 22 C17 0.2444 2.2794 1.9841 C.2 1 noname -0.0205 23 C18 -1.0219 1.9086 2.4420 C.2 1 noname -0.0258 24 C19 0.6939 -4.6210 -1.3977 C.2 1 noname -0.0281 25 C20 -0.4614 -5.0267 -0.7190 C.2 1 noname -0.0325 26 C21 -3.2207 -2.1752 5.1688 C.2 1 noname -0.0509 27 C22 -2.4095 -5.0683 4.4035 C.3 1 noname 0.0108 28 C23 5.5846 -2.4492 0.0446 C.3 1 noname -0.0164 29 C24 5.3589 0.4763 1.1992 C.3 1 noname 0.0088 30 C25 0.7010 3.5456 1.7897 C.2 1 noname -0.0509 31 C26 -2.1208 2.8011 2.7988 C.3 1 noname 0.0108 32 C27 1.1511 -5.0853 -2.7043 C.3 1 noname -0.0164 33 C28 -1.4436 -6.0092 -1.1679 C.3 1 noname 0.0088 34 C29 -3.0168 -1.0128 5.7821 C.2 1 noname -0.0809 35 C30 6.0161 -3.2679 1.2630 C.3 1 noname 0.0378 36 C31 1.6108 3.7876 0.8503 C.2 1 noname -0.0809 37 C32 0.5652 -4.1896 -3.7975 C.3 1 noname 0.0378 38 C33 7.2426 -3.9957 0.9508 C.2 1 noname 0.1391 39 C34 1.0224 -4.6538 -5.1040 C.2 1 noname 0.1391 40 O1 8.2774 -3.7939 1.6224 O.2 1 noname -0.2544 41 O2 7.2592 -4.8867 -0.0633 O.3 1 noname -0.2095 42 O3 1.6853 -3.8923 -5.8411 O.2 1 noname -0.2544 43 O4 0.7294 -5.9056 -5.5161 O.3 1 noname -0.2095 44 C35 8.4522 -5.5945 -0.3670 C.3 1 noname 0.0453 45 C36 1.1741 -6.3571 -6.7868 C.3 1 noname 0.0453 46 H1 -2.9517 0.1451 3.3682 H 1 noname 0.0661 47 H2 -1.7355 -5.5230 1.7428 H 1 noname 0.0661 48 H3 3.3692 -3.5978 -1.2901 H 1 noname 0.0661 49 H4 2.9018 1.8689 1.3995 H 1 noname 0.0661 50 H5 -4.0079 -2.8336 5.5362 H 1 noname 0.0623 51 H6 -2.3714 -4.9111 5.4814 H 1 noname 0.0280 52 H7 -3.4068 -5.4048 4.1204 H 1 noname 0.0280 53 H8 -1.6769 -5.8242 4.1204 H 1 noname 0.0280 54 H9 5.3235 -3.1507 -0.7477 H 1 noname 0.0322 55 H10 6.3476 -1.6903 -0.1290 H 1 noname 0.0322 56 H11 5.4711 0.5701 2.2793 H 1 noname 0.0280 57 H12 6.2831 0.0890 0.7702 H 1 noname 0.0280 58 H13 5.1411 1.4543 0.7702 H 1 noname 0.0280 59 H14 0.3337 4.3756 2.3933 H 1 noname 0.0623 60 H15 -2.1993 2.8648 3.8841 H 1 noname 0.0280 61 H16 -1.9307 3.7932 2.3894 H 1 noname 0.0280 62 H17 -3.0529 2.4115 2.3894 H 1 noname 0.0280 63 H18 2.2323 -4.9472 -2.7099 H 1 noname 0.0322 64 H19 0.7283 -6.0816 -2.8332 H 1 noname 0.0322 65 H20 -1.9115 -6.4771 -0.3017 H 1 noname 0.0280 66 H21 -2.2058 -5.5127 -1.7685 H 1 noname 0.0280 67 H22 -0.9470 -6.7712 -1.7685 H 1 noname 0.0280 68 H23 -2.0035 -0.6995 6.0334 H 1 noname 0.0538 69 H24 -3.8631 -0.3734 6.0334 H 1 noname 0.0538 70 H25 6.2773 -2.5664 2.0553 H 1 noname 0.0376 71 H26 5.2532 -4.0268 1.4367 H 1 noname 0.0376 72 H27 2.2262 2.9745 0.4653 H 1 noname 0.0538 73 H28 1.7410 4.7990 0.4653 H 1 noname 0.0538 74 H29 -0.5160 -4.3277 -3.7919 H 1 noname 0.0376 75 H30 0.9880 -3.1932 -3.6686 H 1 noname 0.0376 76 H31 8.9464 -5.8878 0.5591 H 1 noname 0.0536 77 H32 8.2087 -6.4849 -0.9467 H 1 noname 0.0536 78 H33 9.1171 -4.9542 -0.9467 H 1 noname 0.0536 79 H34 1.1800 -7.4470 -6.8035 H 1 noname 0.0536 80 H35 0.5019 -5.9855 -7.5602 H 1 noname 0.0536 81 H36 2.1819 -5.9855 -6.9722 H 1 noname 0.0536 @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 21 1 23 11 23 2 24 11 15 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 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 41 44 1 52 43 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 27 52 1 60 27 53 1 61 28 54 1 62 28 55 1 63 29 56 1 64 29 57 1 65 29 58 1 66 30 59 1 67 31 60 1 68 31 61 1 69 31 62 1 70 32 63 1 71 32 64 1 72 33 65 1 73 33 66 1 74 33 67 1 75 34 68 1 76 34 69 1 77 35 70 1 78 35 71 1 79 36 72 1 80 36 73 1 81 37 74 1 82 37 75 1 83 44 76 1 84 44 77 1 85 44 78 1 86 45 79 1 87 45 80 1 88 45 81 1 @SUBSTRUCTURE 1 noname 1