@MOLECULE DB03418 77 84 1 SMALL USER_CHARGES @ATOM 1 Fe1 1.1373 -0.8305 0.0616 Fe 1 noname -0.0043 2 N1 -0.6680 -0.6442 -0.5837 N.3 1 noname -0.0453 3 N2 2.7133 -0.6672 1.1516 N.3 1 noname -0.0793 4 N3 1.7725 0.4585 -1.2390 N.3 1 noname -0.0741 5 N4 0.6264 -2.3952 1.0813 N.3 1 noname -0.0793 6 C1 -1.7204 -1.2964 -0.1408 C.2 1 noname -0.0510 7 C2 -1.1135 0.2081 -1.5176 C.2 1 noname -0.0953 8 C3 2.9711 -1.2790 2.2900 C.2 1 noname -0.0845 9 C4 3.6656 0.2550 0.9559 C.2 1 noname -0.1052 10 C5 1.0952 0.8949 -2.3107 C.2 1 noname -0.0735 11 C6 3.0158 0.9571 -1.3149 C.2 1 noname -0.1011 12 C7 1.3918 -3.0705 1.9435 C.2 1 noname -0.0845 13 C8 -0.4884 -3.1128 0.8724 C.2 1 noname -0.1040 14 C9 -2.8685 -0.6532 -0.4864 C.2 1 noname 0.0022 15 C10 -1.6623 -2.5066 0.4456 C.2 1 noname -0.0309 16 C11 -2.4993 0.3057 -1.4271 C.2 1 noname -0.0127 17 C12 -0.2838 0.8214 -2.4234 C.2 1 noname -0.0330 18 C13 3.8966 -0.5480 3.0041 C.2 1 noname -0.0281 19 C14 2.4253 -2.4629 2.6402 C.2 1 noname -0.0337 20 C15 4.3686 0.4387 2.1427 C.2 1 noname -0.0325 21 C16 3.8863 0.9289 -0.2355 C.2 1 noname -0.0420 22 C17 1.9897 1.4503 -3.2241 C.2 1 noname -0.0054 23 C18 3.2342 1.4918 -2.5888 C.2 1 noname -0.0169 24 C19 0.8963 -4.3689 2.0513 C.2 1 noname -0.0281 25 C20 -0.3161 -4.4174 1.3345 C.2 1 noname -0.0324 26 C21 -4.1469 -0.9019 -0.0008 C.2 1 noname 0.1040 27 C22 -3.3756 1.2156 -2.1592 C.3 1 noname 0.0136 28 C23 4.3016 -0.7655 4.3898 C.3 1 noname -0.0164 29 C24 5.3837 1.4496 2.4243 C.3 1 noname 0.0088 30 C25 1.7069 1.8699 -4.4864 C.2 1 noname -0.0358 31 C26 4.4930 1.9874 -3.1378 C.3 1 noname 0.0128 32 C27 1.5187 -5.4747 2.7735 C.3 1 noname -0.0164 33 C28 -1.1900 -5.5679 1.1243 C.3 1 noname 0.0088 34 O1 -5.1430 -0.6901 -0.7256 O.2 1 noname -0.2960 35 C29 -4.3263 -1.4105 1.3560 C.3 1 noname -0.0009 36 C30 5.4885 -1.7302 4.4288 C.3 1 noname 0.0376 37 O2 2.3960 2.8598 -5.0228 O.3 1 noname -0.2911 38 C31 0.7360 1.2829 -5.1805 C.2 1 noname -0.0308 39 C32 1.0160 -5.4872 4.2185 C.3 1 noname 0.0376 40 C33 5.8936 -1.9478 5.8145 C.2 1 noname 0.1349 41 C34 1.6384 -6.5929 4.9407 C.2 1 noname 0.1349 42 O3 5.8679 -3.0995 6.2997 O.2 1 noname -0.2558 43 O4 6.2958 -0.9051 6.5718 O.3 1 noname -0.2188 44 O5 2.3419 -6.3641 5.9483 O.2 1 noname -0.2558 45 O6 1.4541 -7.8625 4.5203 O.3 1 noname -0.2188 46 H1 -2.6133 -3.0214 0.5818 H 1 noname 0.0661 47 H2 -0.7526 1.2822 -3.2929 H 1 noname 0.0661 48 H3 2.8372 -2.9496 3.5243 H 1 noname 0.0661 49 H4 4.8207 1.4819 -0.3315 H 1 noname 0.0661 50 H5 -3.9510 1.8132 -1.4522 H 1 noname 0.0280 51 H6 -2.7739 1.8738 -2.7859 H 1 noname 0.0280 52 H7 -4.0559 0.6391 -2.7859 H 1 noname 0.0280 53 H8 4.6503 0.2003 4.7553 H 1 noname 0.0322 54 H9 3.4595 -1.2599 4.8742 H 1 noname 0.0322 55 H10 5.4959 1.5613 3.5027 H 1 noname 0.0280 56 H11 6.3345 1.1404 1.9902 H 1 noname 0.0280 57 H12 5.0785 2.4017 1.9902 H 1 noname 0.0280 58 H13 5.1658 2.2523 -2.3221 H 1 noname 0.0280 59 H14 4.9525 1.2119 -3.7505 H 1 noname 0.0280 60 H15 4.3005 2.8681 -3.7505 H 1 noname 0.0280 61 H16 1.1615 -6.3854 2.2928 H 1 noname 0.0322 62 H17 2.5858 -5.2538 2.7980 H 1 noname 0.0322 63 H18 -1.4970 -5.9721 2.0889 H 1 noname 0.0280 64 H19 -2.0714 -5.2569 0.5635 H 1 noname 0.0280 65 H20 -0.6541 -6.3337 0.5635 H 1 noname 0.0280 66 H21 -4.3240 -2.5003 1.3388 H 1 noname 0.0313 67 H22 -3.5120 -1.0554 1.9877 H 1 noname 0.0313 68 H23 -5.2767 -1.0554 1.7544 H 1 noname 0.0313 69 H24 5.1398 -2.6961 4.0632 H 1 noname 0.0376 70 H25 6.3306 -1.2359 3.9444 H 1 noname 0.0376 71 H26 2.7732 3.4016 -4.3259 H 1 noname 0.2181 72 H27 -0.1503 1.8502 -5.4649 H 1 noname 0.0565 73 H28 0.8265 0.2346 -5.4649 H 1 noname 0.0565 74 H29 1.3732 -4.5764 4.6992 H 1 noname 0.0376 75 H30 -0.0511 -5.7080 4.1939 H 1 noname 0.0376 76 H31 6.2084 -1.1316 7.5006 H 1 noname 0.2213 77 H32 1.3699 -8.4423 5.2807 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 26 35 1 43 28 36 1 44 30 37 1 45 30 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 27 50 1 58 27 51 1 59 27 52 1 60 28 53 1 61 28 54 1 62 29 55 1 63 29 56 1 64 29 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 35 66 1 74 35 67 1 75 35 68 1 76 36 69 1 77 36 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