@MOLECULE DB02468 87 95 1 SMALL USER_CHARGES @ATOM 1 Fe1 -0.1650 -0.7711 0.2891 Fe 1 noname 1.2163 2 N1 -0.9776 0.8896 -0.2656 N.3 1 noname -0.0556 3 N2 1.5457 0.1008 0.5967 N.3 1 noname -0.0690 4 N3 -1.6517 -1.7570 -0.4603 N.3 1 noname -0.0637 5 N4 0.4064 -2.3348 1.2701 N.3 1 noname -0.0367 6 C1 -2.2503 1.0633 -0.5465 C.2 1 noname -0.0706 7 C2 -0.3826 2.0901 -0.3026 C.2 1 noname -0.0540 8 C3 2.6379 -0.4372 1.2001 C.2 1 noname -0.0748 9 C4 1.8754 1.3071 0.0799 C.2 1 noname -0.0907 10 C5 -2.6702 -1.2488 -1.1670 C.2 1 noname -0.0713 11 C6 -1.7665 -3.0916 -0.4969 C.2 1 noname -0.0925 12 C7 1.3983 -2.3514 2.1464 C.2 1 noname -0.0115 13 C8 -0.2051 -3.5186 1.2745 C.2 1 noname -0.0162 14 C9 -2.5721 2.3795 -0.3233 C.2 1 noname -0.0181 15 C10 -3.0287 0.0904 -1.0478 C.2 1 noname -0.0202 16 C11 -1.3601 3.0751 -0.2231 C.2 1 noname -0.0131 17 C12 0.9743 2.2489 -0.3864 C.2 1 noname -0.0186 18 C13 2.5053 -1.5307 2.1317 C.2 1 noname -0.0040 19 C14 3.7664 0.3561 0.8149 C.2 1 noname -0.0090 20 C15 3.2594 1.4679 0.1260 C.2 1 noname -0.0162 21 C16 -3.2950 -2.2823 -1.8771 C.2 1 noname -0.0191 22 C17 -2.7072 -3.4788 -1.4433 C.2 1 noname -0.0238 23 C18 -1.1479 -3.9071 0.4094 C.2 1 noname -0.0140 24 C19 1.1439 -3.4157 3.1043 C.3 1 noname 0.0484 25 C20 0.1744 -4.3645 2.3689 C.3 1 noname 0.0244 26 C21 -3.9444 2.9077 -0.1554 C.3 1 noname -0.0163 27 C22 -1.1301 4.5233 -0.0359 C.3 1 noname 0.0115 28 C23 3.5502 -1.7578 3.0761 C.2 1 noname -0.0376 29 C24 5.1411 0.2755 1.0207 C.2 1 noname -0.0479 30 C25 4.0285 2.6226 -0.4290 C.3 1 noname 0.0128 31 C26 -4.3902 -2.1124 -2.8527 C.3 1 noname -0.0163 32 C27 -3.0015 -4.8810 -1.8212 C.3 1 noname 0.0107 33 C28 0.8720 -2.8511 4.5259 C.3 1 noname -0.0561 34 C29 -0.9568 -4.8244 3.1448 C.2 1 noname -0.0892 35 C30 -4.3744 2.8738 1.3192 C.3 1 noname 0.0376 36 C31 4.0607 -0.6677 3.8833 C.2 1 noname -0.0410 37 C32 4.1619 -3.0650 3.1857 C.2 1 noname -0.0410 38 C33 5.9617 -0.7113 1.3717 C.2 1 noname -0.0805 39 C34 -3.8014 -1.9097 -4.2503 C.3 1 noname 0.0376 40 C35 -1.1506 -6.1061 3.4440 C.2 1 noname -0.0954 41 C36 -5.7300 3.4015 1.4431 C.2 1 noname 0.1349 42 C37 5.1486 -0.8870 4.7783 C.2 1 noname -0.0556 43 C38 5.2374 -3.3083 4.0829 C.2 1 noname -0.0556 44 C39 -4.8843 -1.7417 -5.2150 C.2 1 noname 0.1349 45 O1 -6.2763 3.4638 2.5657 O.2 1 noname -0.2558 46 O2 -6.3936 3.8221 0.3452 O.3 1 noname -0.2188 47 C40 5.6926 -2.2102 4.8690 C.2 1 noname -0.0548 48 O3 -4.6221 -1.5618 -6.4238 O.2 1 noname -0.2558 49 O4 -6.1688 -1.7807 -4.8014 O.3 1 noname -0.2188 50 H1 -4.0169 0.4087 -1.3798 H 1 noname 0.0663 51 H2 1.3529 3.1631 -0.8434 H 1 noname 0.0663 52 H3 -1.4312 -4.9590 0.4453 H 1 noname 0.0660 53 H4 2.0193 -4.0189 3.3452 H 1 noname 0.0373 54 H5 0.5676 -5.3349 2.0658 H 1 noname 0.0416 55 H6 -3.8962 3.9557 -0.4511 H 1 noname 0.0322 56 H7 -4.5945 2.2186 -0.6945 H 1 noname 0.0322 57 H8 -1.0940 4.7507 1.0295 H 1 noname 0.0280 58 H9 -0.1844 4.8039 -0.4996 H 1 noname 0.0280 59 H10 -1.9423 5.0831 -0.4996 H 1 noname 0.0280 60 H11 5.7046 1.1969 0.8733 H 1 noname 0.0623 61 H12 4.4271 3.2210 0.3902 H 1 noname 0.0280 62 H13 4.8504 2.2511 -1.0410 H 1 noname 0.0280 63 H14 3.3690 3.2379 -1.0410 H 1 noname 0.0280 64 H15 -4.9364 -3.0556 -2.8630 H 1 noname 0.0322 65 H16 -4.9012 -1.1897 -2.5776 H 1 noname 0.0322 66 H17 -3.1276 -5.4813 -0.9202 H 1 noname 0.0280 67 H18 -3.9178 -4.9137 -2.4107 H 1 noname 0.0280 68 H19 -2.1758 -5.2794 -2.4107 H 1 noname 0.0280 69 H20 0.7383 -3.6764 5.2252 H 1 noname 0.0237 70 H21 1.7177 -2.2403 4.8421 H 1 noname 0.0237 71 H22 -0.0306 -2.2403 4.5078 H 1 noname 0.0237 72 H23 -1.7222 -4.1532 3.5342 H 1 noname 0.0576 73 H24 -4.4321 1.8286 1.6228 H 1 noname 0.0376 74 H25 -3.7338 3.5656 1.8662 H 1 noname 0.0376 75 H26 3.6217 0.3278 3.8167 H 1 noname 0.0629 76 H27 3.8015 -3.8918 2.5736 H 1 noname 0.0629 77 H28 5.5720 -1.7190 1.5154 H 1 noname 0.0538 78 H29 7.0236 -0.5120 1.5154 H 1 noname 0.0538 79 H30 -3.2563 -0.9659 -4.2441 H 1 noname 0.0376 80 H31 -3.2915 -2.8318 -4.5295 H 1 noname 0.0376 81 H32 -2.1634 -6.4900 3.5665 H 1 noname 0.0534 82 H33 -0.2967 -6.7724 3.5665 H 1 noname 0.0534 83 H34 5.5519 -0.0685 5.3746 H 1 noname 0.0622 84 H35 5.6936 -4.2949 4.1646 H 1 noname 0.0622 85 H36 -6.6967 3.0618 -0.1564 H 1 noname 0.2213 86 H37 6.5005 -2.3923 5.5777 H 1 noname 0.0622 87 H38 -6.1962 -1.7815 -3.8418 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 2 20 9 17 1 21 10 21 2 22 10 15 1 23 11 22 2 24 11 23 1 25 12 24 1 26 12 18 2 27 13 25 1 28 13 23 2 29 14 26 1 30 14 16 2 31 16 27 1 32 18 28 1 33 19 29 1 34 19 20 1 35 20 30 1 36 21 31 1 37 21 22 1 38 22 32 1 39 24 33 1 40 24 25 1 41 25 34 1 42 26 35 1 43 28 36 2 44 28 37 1 45 29 38 2 46 31 39 1 47 34 40 2 48 35 41 1 49 36 42 1 50 37 43 2 51 39 44 1 52 41 45 2 53 41 46 1 54 42 47 2 55 43 47 1 56 44 48 2 57 44 49 1 58 15 50 1 59 17 51 1 60 23 52 1 61 24 53 1 62 25 54 1 63 26 55 1 64 26 56 1 65 27 57 1 66 27 58 1 67 27 59 1 68 29 60 1 69 30 61 1 70 30 62 1 71 30 63 1 72 31 64 1 73 31 65 1 74 32 66 1 75 32 67 1 76 32 68 1 77 33 69 1 78 33 70 1 79 33 71 1 80 34 72 1 81 35 73 1 82 35 74 1 83 36 75 1 84 37 76 1 85 38 77 1 86 38 78 1 87 39 79 1 88 39 80 1 89 40 81 1 90 40 82 1 91 42 83 1 92 43 84 1 93 46 85 1 94 47 86 1 95 49 87 1 @SUBSTRUCTURE 1 noname 1