@MOLECULE DB04384 80 87 1 SMALL USER_CHARGES @ATOM 1 Fe1 -0.1016 -0.6707 0.4640 Fe 1 noname -0.0040 2 N1 -0.5926 1.1674 -0.0611 N.3 1 noname -0.0719 3 N2 1.7270 -0.0763 0.6917 N.3 1 noname -0.0789 4 N3 -1.7433 -1.2829 -0.3603 N.3 1 noname -0.0921 5 N4 0.3576 -2.4997 1.0401 N.3 1 noname -0.0178 6 C1 0.1711 2.2787 -0.0214 C.2 1 noname -0.0839 7 C2 -1.7475 1.6026 -0.5283 C.2 1 noname -0.0631 8 C3 2.2542 1.1299 0.3899 C.2 1 noname -0.0844 9 C4 2.7605 -0.8623 1.0280 C.2 1 noname -0.0992 10 C5 -2.1637 -2.5573 -0.4196 C.2 1 noname -0.1052 11 C6 -2.6467 -0.5548 -1.0428 C.2 1 noname -0.1061 12 C7 1.5299 -2.8694 1.5496 C.2 1 noname -0.0291 13 C8 -0.4517 -3.5550 0.9382 C.2 1 noname -0.0515 14 C9 -0.5594 3.4485 -0.2370 C.2 1 noname -0.0272 15 C10 1.5291 2.2702 0.1141 C.2 1 noname -0.0337 16 C11 -1.8335 2.9693 -0.5270 C.2 1 noname -0.0227 17 C12 -2.6860 0.8230 -1.0492 C.2 1 noname -0.0329 18 C13 3.6387 1.0770 0.3879 C.2 1 noname -0.0281 19 C14 3.9581 -0.2069 0.8076 C.2 1 noname -0.0319 20 C15 2.6393 -2.1356 1.5408 C.2 1 noname -0.0037 21 C16 -3.2557 -2.6647 -1.2665 C.2 1 noname -0.0327 22 C17 -1.6025 -3.6174 0.2541 C.2 1 noname -0.0319 23 C18 -3.5805 -1.3733 -1.6666 C.2 1 noname -0.0331 24 C19 1.5995 -4.0989 2.1268 C.2 1 noname 0.1101 25 C20 0.2208 -4.7473 1.6803 C.3 1 noname 0.0688 26 C21 -0.1002 4.8329 -0.1740 C.3 1 noname -0.0164 27 C22 -3.0290 3.7682 -0.7805 C.3 1 noname 0.0095 28 C23 4.5647 2.1447 0.0220 C.3 1 noname -0.0164 29 C24 5.2985 -0.7584 0.9825 C.3 1 noname 0.0088 30 C25 -3.9338 -3.8957 -1.6619 C.3 1 noname 0.0145 31 C26 -4.6680 -0.9653 -2.5513 C.3 1 noname 0.0087 32 O1 2.5113 -4.5903 2.8266 O.2 1 noname -0.2869 33 C27 -0.6003 -5.1045 2.9209 C.3 1 noname -0.0380 34 C28 0.3290 -6.0185 0.8356 C.3 1 noname -0.0469 35 C29 0.3973 5.2686 -1.5537 C.3 1 noname 0.0376 36 C30 4.8689 2.0652 -1.4754 C.3 1 noname 0.0376 37 C31 -3.2824 -4.4523 -2.9294 C.3 1 noname -0.0612 38 C32 -0.6660 -3.8943 3.8547 C.3 1 noname -0.0640 39 C33 0.8565 6.6531 -1.4906 C.2 1 noname 0.1349 40 C34 5.7950 3.1329 -1.8412 C.2 1 noname 0.1349 41 O2 2.0421 6.9317 -1.7721 O.2 1 noname -0.2558 42 O3 0.0007 7.6323 -1.1283 O.3 1 noname -0.2188 43 O4 5.4595 3.9880 -2.6891 O.2 1 noname -0.2558 44 O5 7.0136 3.1968 -1.2638 O.3 1 noname -0.2188 45 H1 2.0580 3.2161 -0.0033 H 1 noname 0.0661 46 H2 -3.5308 1.3398 -1.5046 H 1 noname 0.0661 47 H3 3.5125 -2.6124 1.9861 H 1 noname 0.0662 48 H4 -2.1092 -4.5824 0.2452 H 1 noname 0.0658 49 H5 -0.9807 5.4304 0.0623 H 1 noname 0.0322 50 H6 0.7563 4.8343 0.5003 H 1 noname 0.0322 51 H7 -3.4748 4.0662 0.1684 H 1 noname 0.0280 52 H8 -2.7578 4.6574 -1.3496 H 1 noname 0.0280 53 H9 -3.7468 3.1775 -1.3496 H 1 noname 0.0280 54 H10 4.0313 3.0784 0.2004 H 1 noname 0.0322 55 H11 5.4906 1.9351 0.5576 H 1 noname 0.0322 56 H12 5.5183 -0.8488 2.0463 H 1 noname 0.0280 57 H13 5.3504 -1.7421 0.5159 H 1 noname 0.0280 58 H14 6.0277 -0.0961 0.5159 H 1 noname 0.0280 59 H15 -3.7526 -4.6093 -0.8581 H 1 noname 0.0314 60 H16 -4.9541 -3.6078 -1.9153 H 1 noname 0.0314 61 H17 -5.5216 -0.6450 -1.9539 H 1 noname 0.0280 62 H18 -4.3345 -0.1398 -3.1802 H 1 noname 0.0280 63 H19 -4.9598 -1.8063 -3.1802 H 1 noname 0.0280 64 H20 -1.6181 -5.2948 2.5804 H 1 noname 0.0278 65 H21 -0.0486 -5.8811 3.4506 H 1 noname 0.0278 66 H22 0.4027 -6.8856 1.4919 H 1 noname 0.0244 67 H23 -0.5562 -6.1131 0.2066 H 1 noname 0.0244 68 H24 1.2174 -5.9622 0.2066 H 1 noname 0.0244 69 H25 1.2779 4.6712 -1.7899 H 1 noname 0.0376 70 H26 -0.4591 5.2673 -2.2279 H 1 noname 0.0376 71 H27 5.4024 1.1315 -1.6538 H 1 noname 0.0376 72 H28 3.9430 2.2748 -2.0110 H 1 noname 0.0376 73 H29 -3.2985 -5.5417 -2.8980 H 1 noname 0.0234 74 H30 -3.8338 -4.1058 -3.8035 H 1 noname 0.0234 75 H31 -2.2507 -4.1058 -2.9899 H 1 noname 0.0234 76 H32 -0.6476 -4.2332 4.8905 H 1 noname 0.0231 77 H33 0.1901 -3.2455 3.6695 H 1 noname 0.0231 78 H34 -1.5873 -3.3420 3.6695 H 1 noname 0.0231 79 H35 -0.0423 7.6815 -0.1706 H 1 noname 0.2213 80 H36 6.9159 3.1917 -0.3088 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 2 18 8 15 1 19 9 19 2 20 9 20 1 21 10 21 2 22 10 22 1 23 11 23 2 24 11 17 1 25 12 24 1 26 12 20 2 27 13 25 1 28 13 22 2 29 14 26 1 30 14 16 2 31 16 27 1 32 18 28 1 33 18 19 1 34 19 29 1 35 21 30 1 36 21 23 1 37 23 31 1 38 24 32 2 39 24 25 1 40 25 33 1 41 25 34 1 42 26 35 1 43 28 36 1 44 30 37 1 45 33 38 1 46 35 39 1 47 36 40 1 48 39 41 2 49 39 42 1 50 40 43 2 51 40 44 1 52 15 45 1 53 17 46 1 54 20 47 1 55 22 48 1 56 26 49 1 57 26 50 1 58 27 51 1 59 27 52 1 60 27 53 1 61 28 54 1 62 28 55 1 63 29 56 1 64 29 57 1 65 29 58 1 66 30 59 1 67 30 60 1 68 31 61 1 69 31 62 1 70 31 63 1 71 33 64 1 72 33 65 1 73 34 66 1 74 34 67 1 75 34 68 1 76 35 69 1 77 35 70 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 37 75 1 83 38 76 1 84 38 77 1 85 38 78 1 86 42 79 1 87 44 80 1 @SUBSTRUCTURE 1 noname 1