@MOLECULE DB03469 81 88 1 SMALL USER_CHARGES @ATOM 1 Fe1 0.2874 0.3916 -0.2876 Fe 1 noname 0.2522 2 N1 1.9991 0.6386 0.5057 N.2 1 noname 0.1330 3 N2 -1.0199 -0.2458 -1.5540 N.3 1 noname 0.0363 4 N3 -0.0839 -1.0630 0.9246 N.3 1 noname -0.0483 5 N4 0.3739 2.0814 -1.2192 N.3 1 noname 0.0336 6 C1 2.7724 1.6016 0.1828 C.2 1 noname 0.1088 7 C2 2.6390 -0.1919 1.2455 C.2 1 noname 0.0589 8 C3 -1.6579 -1.4191 -1.4340 C.2 1 noname -0.0557 9 C4 -1.2248 0.2389 -2.7563 C.2 1 noname -0.1286 10 C5 -1.1418 -1.8768 0.8971 C.2 1 noname -0.0779 11 C6 0.6568 -1.3717 1.9952 C.2 1 noname -0.1055 12 C7 -0.2211 2.4042 -2.3303 C.2 1 noname -0.1361 13 C8 1.1978 3.0483 -0.9062 C.2 1 noname -0.0486 14 C9 4.1416 1.2553 0.3430 C.2 1 noname 0.1579 15 C10 2.3718 2.8090 -0.2899 C.2 1 noname 0.0305 16 C11 2.0087 -1.0871 2.0345 C.2 1 noname 0.0066 17 C12 4.0885 -0.0560 1.1239 C.3 1 noname 0.1150 18 C13 -2.0653 -1.8194 -2.6963 C.2 1 noname -0.0395 19 C14 -1.8814 -2.0867 -0.2498 C.2 1 noname -0.0300 20 C15 -1.7884 -0.7353 -3.5359 C.2 1 noname -0.0707 21 C16 -0.8713 1.4955 -3.1252 C.2 1 noname -0.1552 22 C17 -1.2471 -2.5197 2.1340 C.2 1 noname -0.0244 23 C18 -0.0812 -2.2038 2.8366 C.2 1 noname -0.0246 24 C19 -0.0132 3.6984 -2.5515 C.2 1 noname -0.0641 25 C20 0.8426 4.2773 -1.5598 C.3 1 noname 0.0433 26 O1 5.1491 1.8763 -0.0593 O.2 1 noname -0.2693 27 C21 4.6881 -1.1976 0.2848 C.3 1 noname 0.0557 28 C22 4.8933 0.1949 2.4087 C.3 1 noname -0.0420 29 C23 -2.6576 -3.1003 -3.0706 C.3 1 noname -0.0172 30 C24 -2.0505 -0.6575 -4.9701 C.3 1 noname -0.0424 31 C25 -2.3524 -3.3531 2.5981 C.3 1 noname -0.0164 32 C26 0.2882 -2.6525 4.1759 C.3 1 noname 0.0093 33 O2 -0.5328 4.3689 -3.5629 O.3 1 noname -0.4199 34 C27 2.0795 4.8707 -2.2372 C.3 1 noname 0.0445 35 C28 0.2264 5.3381 -0.6457 C.3 1 noname -0.0535 36 C29 4.3934 -2.4773 0.9229 C.2 1 noname 0.1356 37 C30 -1.5489 -4.0814 -3.4567 C.3 1 noname 0.0375 38 C31 -2.0909 -4.8096 2.2097 C.3 1 noname 0.0376 39 C32 2.5945 3.9258 -3.2239 C.2 1 noname 0.1352 40 O3 3.7318 -3.3433 0.3107 O.2 1 noname -0.2554 41 O4 4.8354 -2.7253 2.1741 O.3 1 noname -0.2185 42 C33 -2.1412 -5.3623 -3.8309 C.2 1 noname 0.1349 43 C34 -3.1962 -5.6430 2.6738 C.2 1 noname 0.1349 44 O5 3.7571 3.4798 -3.1149 O.2 1 noname -0.2557 45 O6 1.8150 3.5338 -4.2541 O.3 1 noname -0.2187 46 O7 -1.4075 -6.3112 -4.1828 O.2 1 noname -0.2558 47 O8 -3.4813 -5.5219 -3.7970 O.3 1 noname -0.2188 48 O9 -3.1833 -6.8744 2.4593 O.2 1 noname -0.2558 49 O10 -4.2320 -5.0837 3.3346 O.3 1 noname -0.2188 50 H1 3.0476 3.6549 -0.1645 H 1 noname 0.0701 51 H2 2.6346 -1.6166 2.7528 H 1 noname 0.0702 52 H3 -2.6867 -2.8206 -0.2185 H 1 noname 0.0658 53 H4 -1.1301 1.7987 -4.1396 H 1 noname 0.0388 54 H5 4.1662 -1.2145 -0.6720 H 1 noname 0.0388 55 H6 5.7729 -1.0939 0.3120 H 1 noname 0.0388 56 H7 5.1726 -0.7597 2.8547 H 1 noname 0.0246 57 H8 5.7933 0.7611 2.1690 H 1 noname 0.0246 58 H9 4.2848 0.7611 3.1138 H 1 noname 0.0246 59 H10 -3.1372 -3.4833 -2.1699 H 1 noname 0.0321 60 H11 -3.2514 -2.9064 -3.9638 H 1 noname 0.0321 61 H12 -2.1256 -1.6643 -5.3809 H 1 noname 0.0275 62 H13 -2.9863 -0.1250 -5.1401 H 1 noname 0.0275 63 H14 -1.2353 -0.1250 -5.4601 H 1 noname 0.0275 64 H15 -2.3355 -3.2945 3.6864 H 1 noname 0.0322 65 H16 -3.2318 -3.0184 2.0478 H 1 noname 0.0322 66 H17 0.2961 -3.7421 4.2048 H 1 noname 0.0280 67 H18 1.2800 -2.2752 4.4248 H 1 noname 0.0280 68 H19 -0.4359 -2.2752 4.8981 H 1 noname 0.0280 69 H20 1.7580 5.7468 -2.8004 H 1 noname 0.0380 70 H21 2.8566 4.9653 -1.4787 H 1 noname 0.0380 71 H22 0.3885 5.0591 0.3955 H 1 noname 0.0238 72 H23 0.6954 6.3026 -0.8406 H 1 noname 0.0238 73 H24 -0.8437 5.4086 -0.8406 H 1 noname 0.0238 74 H25 -1.0693 -3.6984 -4.3574 H 1 noname 0.0376 75 H26 -0.9551 -4.2754 -2.5634 H 1 noname 0.0376 76 H27 -2.1078 -4.8682 1.1214 H 1 noname 0.0376 77 H28 -1.2115 -5.1443 2.7599 H 1 noname 0.0376 78 H29 4.8848 -3.6738 2.3139 H 1 noname 0.2213 79 H30 1.7888 2.5748 -4.2887 H 1 noname 0.2213 80 H31 -3.7764 -5.5571 -2.8841 H 1 noname 0.2213 81 H32 -4.0877 -5.1617 4.2805 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 2 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 1 15 7 16 2 16 7 17 1 17 8 18 1 18 8 19 2 19 9 20 1 20 9 21 2 21 10 22 2 22 10 19 1 23 11 23 2 24 11 16 1 25 12 24 2 26 12 21 1 27 13 25 1 28 13 15 2 29 14 26 2 30 14 17 1 31 17 27 1 32 17 28 1 33 18 29 1 34 18 20 2 35 20 30 1 36 22 31 1 37 22 23 1 38 23 32 1 39 24 33 1 40 24 25 1 41 25 34 1 42 25 35 1 43 27 36 1 44 29 37 1 45 31 38 1 46 34 39 1 47 36 40 2 48 36 41 1 49 37 42 1 50 38 43 1 51 39 44 2 52 39 45 1 53 42 46 2 54 42 47 1 55 43 48 2 56 43 49 1 57 15 50 1 58 16 51 1 59 19 52 1 60 21 53 1 61 27 54 1 62 27 55 1 63 28 56 1 64 28 57 1 65 28 58 1 66 29 59 1 67 29 60 1 68 30 61 1 69 30 62 1 70 30 63 1 71 31 64 1 72 31 65 1 73 32 66 1 74 32 67 1 75 32 68 1 76 34 69 1 77 34 70 1 78 35 71 1 79 35 72 1 80 35 73 1 81 37 74 1 82 37 75 1 83 38 76 1 84 38 77 1 85 41 78 1 86 45 79 1 87 47 80 1 88 49 81 1 @SUBSTRUCTURE 1 noname 1