@MOLECULE DB02724 126 132 1 SMALL USER_CHARGES @ATOM 1 Fe1 3.9921 14.5125 1.9508 Fe 1 noname -1.3322 2 O1 2.3069 13.7252 2.1119 O.2 1 noname -0.1886 3 O2 5.0155 16.0303 1.5251 O.2 1 noname -0.1886 4 O3 4.8306 14.0121 3.5470 O.2 1 noname -0.1886 5 O4 3.6320 14.5156 0.0166 O.3 1 noname -0.0698 6 O5 2.9852 15.9281 2.8915 O.3 1 noname -0.0698 7 O6 4.8003 12.7846 1.4270 O.3 1 noname -0.0698 8 C1 1.8731 13.5332 0.9902 C.2 1 noname 0.2168 9 C2 4.1543 16.8851 1.3089 C.2 1 noname 0.2168 10 C3 4.6693 12.7959 3.6197 C.2 1 noname 0.2168 11 N1 2.6075 13.7398 -0.0769 N.3 1 noname 0.1783 12 N2 2.9802 16.7666 1.9025 N.3 1 noname 0.1783 13 N3 4.5334 12.1069 2.5065 N.3 1 noname 0.1783 14 C4 0.5009 13.0611 0.8292 C.3 1 noname 0.0039 15 C5 4.4265 18.0065 0.4144 C.3 1 noname 0.0039 16 C6 4.6291 12.1276 4.9172 C.3 1 noname 0.0039 17 C7 2.3910 13.0624 -1.2985 C.3 1 noname 0.0397 18 C8 1.7999 17.4343 1.4357 C.3 1 noname 0.0397 19 C9 4.0465 10.7601 2.5025 C.3 1 noname 0.0397 20 C10 1.2514 13.6395 -2.1486 C.3 1 noname -0.0287 21 C11 0.6682 16.4978 0.9394 C.3 1 noname -0.0288 22 C12 2.9415 10.4365 1.4676 C.3 1 noname -0.0287 23 C13 -0.0042 12.7618 -2.0237 C.3 1 noname -0.0267 24 C14 -0.3852 17.2212 0.0740 C.3 1 noname -0.0273 25 C15 1.4653 10.6165 1.9070 C.3 1 noname -0.0267 26 C16 -0.9052 13.1969 -0.8447 C.3 1 noname 0.0879 27 C17 -1.6539 16.3903 -0.2279 C.3 1 noname 0.0790 28 C18 0.5203 10.6468 0.6772 C.3 1 noname 0.0879 29 N4 -1.9860 14.1140 -1.2815 N.3 1 noname -0.0666 30 C19 -1.4950 11.9278 -0.1915 C.2 1 noname 0.0493 31 N5 -2.7637 17.3056 -0.4971 N.3 1 noname -0.3203 32 C20 -1.5213 15.5075 -1.4804 C.2 1 noname 0.0490 33 N6 -0.7370 11.3875 0.9746 N.3 1 noname -0.0664 34 C21 0.2717 9.1977 0.2245 C.2 1 noname 0.0499 35 O7 -2.5406 11.3877 -0.6128 O.2 1 noname -0.2900 36 O8 -1.0639 15.9263 -2.5657 O.2 1 noname -0.2902 37 O9 0.4897 8.1927 0.9351 O.2 1 noname -0.2899 38 N7 -0.2552 9.1411 -1.1507 N.3 1 noname -0.0649 39 C22 -0.5334 7.7552 -1.5900 C.3 1 noname 0.1109 40 C23 -0.7905 7.6984 -3.1030 C.2 1 noname 0.0513 41 C24 -1.8295 7.1947 -0.9728 C.3 1 noname 0.0675 42 O10 -1.6807 7.0063 -3.6425 O.2 1 noname -0.2891 43 N8 0.1489 8.5661 -3.8364 N.3 1 noname -0.0633 44 O11 -2.9279 8.0073 -1.3598 O.3 1 noname -0.3941 45 C25 0.0273 8.4855 -5.3030 C.3 1 noname 0.1273 46 C26 -1.1363 9.3685 -5.8052 C.2 1 noname 0.1453 47 C27 1.3573 8.9608 -5.9454 C.3 1 noname 0.0939 48 O12 -2.0885 8.8522 -6.4291 O.2 1 noname -0.2485 49 O13 -1.1249 10.6978 -5.5703 O.3 1 noname -0.2131 50 O14 1.7410 10.2621 -5.4807 O.3 1 noname -0.3895 51 C28 2.4904 7.9230 -5.7747 C.3 1 noname 0.0631 52 S1 3.9751 8.3699 -6.7568 S.3 1 noname -0.1300 53 C29 3.1667 7.7513 -4.3858 C.3 1 noname 0.0968 54 C30 5.2942 7.5347 -5.7915 C.3 1 noname 0.0972 55 O15 2.4171 6.9375 -3.4926 O.3 1 noname -0.3889 56 C31 4.5291 7.0496 -4.5229 C.3 1 noname 0.1068 57 N9 6.4960 8.2773 -5.6624 N.3 1 noname 0.0276 58 O16 5.1969 7.2149 -3.2709 O.3 1 noname -0.3877 59 C32 7.6302 7.7524 -6.2485 C.2 1 noname 0.0202 60 C33 6.5451 9.4496 -4.9351 C.2 1 noname -0.0592 61 O17 7.5579 6.7446 -6.9844 O.2 1 noname -0.2811 62 N10 8.8343 8.3548 -6.0094 N.3 1 noname 0.0534 63 C34 7.7774 10.1318 -4.7053 C.2 1 noname -0.0007 64 C35 8.9406 9.5078 -5.2632 C.2 1 noname 0.0112 65 C36 10.0044 7.7773 -6.5437 C.3 1 noname 0.0021 66 N11 10.1156 10.0387 -5.0618 N.2 1 noname -0.1573 67 C37 10.2258 11.1309 -4.3562 C.2 1 noname 0.0710 68 O18 11.3512 11.6395 -4.1633 O.2 1 noname -0.2569 69 N12 9.1325 11.7073 -3.8385 N.3 1 noname -0.0512 70 H1 0.0523 12.9067 1.8105 H 1 noname 0.0413 71 H2 -0.0765 13.8036 0.2784 H 1 noname 0.0413 72 H3 0.5026 12.1205 0.2784 H 1 noname 0.0413 73 H4 4.6427 18.8974 1.0041 H 1 noname 0.0413 74 H5 5.2849 17.7697 -0.2143 H 1 noname 0.0413 75 H6 3.5551 18.1895 -0.2143 H 1 noname 0.0413 76 H7 4.6337 11.0476 4.7699 H 1 noname 0.0413 77 H8 5.5014 12.4181 5.5027 H 1 noname 0.0413 78 H9 3.7223 12.4181 5.4476 H 1 noname 0.0413 79 H10 3.3171 13.2126 -1.8535 H 1 noname 0.0552 80 H11 2.0934 12.0583 -0.9965 H 1 noname 0.0552 81 H12 1.4232 17.9520 2.3178 H 1 noname 0.0552 82 H13 2.1436 18.0059 0.5735 H 1 noname 0.0552 83 H14 4.9206 10.1700 2.2272 H 1 noname 0.0552 84 H15 3.5993 10.6439 3.4897 H 1 noname 0.0552 85 H16 0.9998 14.6075 -1.7153 H 1 noname 0.0290 86 H17 1.5750 13.5750 -3.1875 H 1 noname 0.0290 87 H18 1.1452 15.7704 0.2826 H 1 noname 0.0290 88 H19 0.1411 16.1624 1.8325 H 1 noname 0.0290 89 H20 3.0874 11.1598 0.6652 H 1 noname 0.0290 90 H21 3.0483 9.3706 1.2665 H 1 noname 0.0290 91 H22 -0.5836 12.9325 -2.9310 H 1 noname 0.0288 92 H23 0.3506 11.7594 -1.7841 H 1 noname 0.0288 93 H24 -0.7229 18.0687 0.6704 H 1 noname 0.0288 94 H25 0.0933 17.3897 -0.8907 H 1 noname 0.0288 95 H26 1.2021 9.7255 2.4771 H 1 noname 0.0288 96 H27 1.3993 11.6002 2.3718 H 1 noname 0.0288 97 H28 -0.3316 13.7837 -0.1273 H 1 noname 0.0566 98 H29 -1.8627 15.7721 0.6452 H 1 noname 0.0559 99 H30 0.9509 11.2141 -0.1480 H 1 noname 0.0566 100 H31 -2.9409 13.8197 -1.4284 H 1 noname 0.1318 101 H32 -2.5901 18.2962 -0.5900 H 1 noname 0.1191 102 H33 -3.7032 16.9466 -0.5900 H 1 noname 0.1191 103 H34 -1.0604 11.5173 1.9226 H 1 noname 0.1318 104 H35 -0.4081 9.9575 -1.7254 H 1 noname 0.1319 105 H36 0.3591 7.2171 -1.2704 H 1 noname 0.0590 106 H37 -2.0227 6.2181 -1.4168 H 1 noname 0.0585 107 H38 -1.7623 7.2974 0.1102 H 1 noname 0.0585 108 H39 0.8183 9.1645 -3.3738 H 1 noname 0.1320 109 H40 -3.3737 8.3371 -0.5761 H 1 noname 0.2101 110 H41 -0.1817 7.4415 -5.5367 H 1 noname 0.0606 111 H42 1.2017 9.1374 -7.0097 H 1 noname 0.0635 112 H43 -1.1236 10.8555 -4.6233 H 1 noname 0.2213 113 H44 1.7436 10.2711 -4.5207 H 1 noname 0.2105 114 H45 1.8251 7.0732 -5.9276 H 1 noname 0.0472 115 H46 3.2134 8.7365 -3.9218 H 1 noname 0.0641 116 H47 5.9488 6.7243 -6.1123 H 1 noname 0.0621 117 H48 2.6336 7.1725 -2.5873 H 1 noname 0.2106 118 H49 4.4725 5.9653 -4.6194 H 1 noname 0.0654 119 H50 5.3957 6.3529 -2.8981 H 1 noname 0.2106 120 H51 5.6064 9.8383 -4.5403 H 1 noname 0.0758 121 H52 7.8267 11.0642 -4.1430 H 1 noname 0.0666 122 H53 10.6552 7.4562 -5.7303 H 1 noname 0.0404 123 H54 9.7375 6.9166 -7.1569 H 1 noname 0.0404 124 H55 10.5252 8.5128 -7.1569 H 1 noname 0.0404 125 H56 9.1283 12.6983 -3.6433 H 1 noname 0.1291 126 H57 8.3125 11.1508 -3.6433 H 1 noname 0.1291 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 2 8 3 9 2 9 4 10 2 10 5 11 1 11 6 12 1 12 7 13 1 13 8 14 1 14 8 11 1 15 9 15 1 16 9 12 1 17 10 16 1 18 10 13 1 19 11 17 1 20 12 18 1 21 13 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 32 1 38 30 35 2 39 30 33 1 40 32 36 2 41 34 37 2 42 34 38 1 43 39 38 1 44 39 40 1 45 39 41 1 46 40 42 2 47 40 43 1 48 41 44 1 49 45 43 1 50 45 46 1 51 45 47 1 52 46 48 2 53 46 49 1 54 47 50 1 55 47 51 1 56 51 52 1 57 51 53 1 58 52 54 1 59 53 55 1 60 53 56 1 61 54 57 1 62 54 56 1 63 56 58 1 64 57 59 1 65 57 60 1 66 59 61 2 67 59 62 1 68 60 63 2 69 62 64 1 70 62 65 1 71 63 64 1 72 64 66 2 73 66 67 1 74 67 68 2 75 67 69 1 76 14 70 1 77 14 71 1 78 14 72 1 79 15 73 1 80 15 74 1 81 15 75 1 82 16 76 1 83 16 77 1 84 16 78 1 85 17 79 1 86 17 80 1 87 18 81 1 88 18 82 1 89 19 83 1 90 19 84 1 91 20 85 1 92 20 86 1 93 21 87 1 94 21 88 1 95 22 89 1 96 22 90 1 97 23 91 1 98 23 92 1 99 24 93 1 100 24 94 1 101 25 95 1 102 25 96 1 103 26 97 1 104 27 98 1 105 28 99 1 106 29 100 1 107 31 101 1 108 31 102 1 109 33 103 1 110 38 104 1 111 39 105 1 112 41 106 1 113 41 107 1 114 43 108 1 115 44 109 1 116 45 110 1 117 47 111 1 118 49 112 1 119 50 113 1 120 51 114 1 121 53 115 1 122 54 116 1 123 55 117 1 124 56 118 1 125 58 119 1 126 60 120 1 127 63 121 1 128 65 122 1 129 65 123 1 130 65 124 1 131 69 125 1 132 69 126 1 @SUBSTRUCTURE 1 noname 1