@MOLECULE DB01636 73 80 1 SMALL USER_CHARGES @ATOM 1 Fe1 1.1889 2.0177 -1.0653 Fe 1 noname -0.0070 2 N1 2.1404 1.8191 -2.7284 N.3 1 noname -0.0857 3 N2 0.5989 1.7469 0.7449 N.3 1 noname -0.0793 4 N3 -0.3768 1.1584 -1.8180 N.3 1 noname -0.0471 5 N4 2.5549 3.2242 -0.4116 N.3 1 noname -0.0793 6 C1 3.3630 2.2348 -2.9760 C.2 1 noname -0.0911 7 C2 1.7232 1.1838 -3.8326 C.2 1 noname -0.1035 8 C3 1.2268 2.0813 1.8543 C.2 1 noname -0.0845 9 C4 -0.4614 1.0000 1.0820 C.2 1 noname -0.1052 10 C5 -0.6028 0.9353 -3.1207 C.2 1 noname -0.0526 11 C6 -1.4897 0.8191 -1.1499 C.2 1 noname -0.0968 12 C7 2.6432 3.7381 0.8186 C.2 1 noname -0.0845 13 C8 3.4493 3.8576 -1.1864 C.2 1 noname -0.1047 14 C9 3.8853 1.5868 -4.0523 C.2 1 noname -0.0205 15 C10 3.9512 3.2626 -2.3360 C.2 1 noname -0.0385 16 C11 2.8157 0.9307 -4.6576 C.2 1 noname -0.0257 17 C12 0.4022 0.8979 -4.0737 C.2 1 noname -0.0310 18 C13 0.7774 1.2917 2.8913 C.2 1 noname -0.0281 19 C14 2.1293 3.0824 1.9271 C.2 1 noname -0.0337 20 C15 -0.3297 0.5995 2.4082 C.2 1 noname -0.0325 21 C16 -1.5017 0.6659 0.2285 C.2 1 noname -0.0417 22 C17 -1.9645 0.7132 -3.3189 C.2 1 noname 0.0009 23 C18 -2.5455 0.6393 -2.0496 C.2 1 noname -0.0137 24 C19 3.3882 4.9144 0.7539 C.2 1 noname -0.0281 25 C20 3.8973 5.0184 -0.5561 C.2 1 noname -0.0324 26 C21 5.1844 1.5807 -4.4546 C.2 1 noname -0.0509 27 C22 2.8361 0.1476 -5.8897 C.3 1 noname 0.0108 28 C23 1.3495 1.1996 4.2314 C.3 1 noname -0.0164 29 C24 -1.1722 -0.3444 3.1369 C.3 1 noname 0.0088 30 C25 -2.6030 0.5922 -4.5136 C.2 1 noname 0.0990 31 C26 -3.9536 0.4211 -1.7311 C.3 1 noname 0.0134 32 C27 3.6016 5.8637 1.8424 C.3 1 noname -0.0164 33 C28 4.7069 6.0932 -1.1226 C.3 1 noname 0.0088 34 C29 6.1588 1.7064 -3.5581 C.2 1 noname -0.0809 35 C30 0.6880 2.2371 5.1408 C.3 1 noname 0.0376 36 O1 -2.1785 1.1805 -5.4944 O.2 1 noname -0.3009 37 C31 4.8566 5.4697 2.6239 C.3 1 noname 0.0376 38 C32 1.2602 2.1450 6.4808 C.2 1 noname 0.1349 39 C33 5.0701 6.4190 3.7124 C.2 1 noname 0.1349 40 O2 1.8381 3.1331 6.9829 O.2 1 noname -0.2558 41 O3 1.1650 0.9927 7.1777 O.3 1 noname -0.2188 42 O4 5.0833 6.0193 4.8967 O.2 1 noname -0.2558 43 O5 5.2533 7.7285 3.4399 O.3 1 noname -0.2188 44 H1 4.8803 3.6316 -2.7704 H 1 noname 0.0661 45 H2 0.1324 0.6218 -5.0931 H 1 noname 0.0661 46 H3 2.4574 3.3742 2.9248 H 1 noname 0.0661 47 H4 -2.4028 0.2486 0.6780 H 1 noname 0.0661 48 H5 5.4476 1.4740 -5.5069 H 1 noname 0.0623 49 H6 2.8320 -0.9146 -5.6452 H 1 noname 0.0280 50 H7 1.9559 0.3864 -6.4866 H 1 noname 0.0280 51 H8 3.7356 0.3864 -6.4571 H 1 noname 0.0280 52 H9 1.0780 0.2127 4.6061 H 1 noname 0.0322 53 H10 2.3995 1.4736 4.1286 H 1 noname 0.0322 54 H11 -1.0403 -0.1966 4.2087 H 1 noname 0.0280 55 H12 -2.2166 -0.1780 2.8730 H 1 noname 0.0280 56 H13 -0.8886 -1.3632 2.8730 H 1 noname 0.0280 57 H14 -3.4972 -0.0045 -4.6934 H 1 noname 0.1098 58 H15 -4.0824 0.4012 -0.6489 H 1 noname 0.0280 59 H16 -4.5510 1.2291 -2.1533 H 1 noname 0.0280 60 H17 -4.2784 -0.5298 -2.1533 H 1 noname 0.0280 61 H18 3.7977 6.8250 1.3676 H 1 noname 0.0322 62 H19 2.7483 5.7500 2.5110 H 1 noname 0.0322 63 H20 5.1483 6.6792 -0.3165 H 1 noname 0.0280 64 H21 5.4993 5.6659 -1.7372 H 1 noname 0.0280 65 H22 4.0775 6.7368 -1.7372 H 1 noname 0.0280 66 H23 6.6788 0.8217 -3.1907 H 1 noname 0.0538 67 H24 6.4373 2.6941 -3.1907 H 1 noname 0.0538 68 H25 0.9595 3.2240 4.7661 H 1 noname 0.0376 69 H26 -0.3619 1.9630 5.2436 H 1 noname 0.0376 70 H27 4.6606 4.5084 3.0987 H 1 noname 0.0376 71 H28 5.7100 5.5834 1.9553 H 1 noname 0.0376 72 H29 1.1809 1.1851 8.1180 H 1 noname 0.2213 73 H30 5.3220 8.2198 4.2617 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 37 70 1 78 37 71 1 79 41 72 1 80 43 73 1 @SUBSTRUCTURE 1 noname 1