@MOLECULE DB02949 78 85 1 SMALL USER_CHARGES @ATOM 1 Fe1 -0.5578 1.4654 -0.5912 Fe 1 noname 0.0710 2 N1 -0.7040 2.2597 1.1426 N.3 1 noname 0.0331 3 N2 -1.3453 -0.1874 0.0137 N.3 1 noname -0.0706 4 N3 0.7065 2.8358 -1.1171 N.3 1 noname 0.0298 5 N4 -0.8081 0.9636 -2.4317 N.3 1 noname 0.0292 6 C1 -1.2857 1.7191 2.2168 C.2 1 noname -0.0572 7 C2 -0.3254 3.4743 1.4720 C.2 1 noname -0.0591 8 C3 -1.5475 -0.5204 1.3036 C.2 1 noname -0.0930 9 C4 -1.6644 -1.2194 -0.7781 C.2 1 noname -0.1182 10 C5 1.1955 3.7767 -0.3439 C.2 1 noname -0.0641 11 C6 1.2746 2.9472 -2.2935 C.2 1 noname -0.0699 12 C7 -0.3922 1.6745 -3.4427 C.2 1 noname -0.0663 13 C8 -1.5511 -0.0105 -2.8912 C.2 1 noname -0.0700 14 C9 -1.5602 2.7205 3.1410 C.2 1 noname -0.0285 15 C10 -1.5444 0.3784 2.3671 C.2 1 noname -0.0336 16 C11 -0.9636 3.8640 2.6156 C.2 1 noname -0.0293 17 C12 0.6050 4.1811 0.8153 C.2 1 noname -0.0350 18 C13 -1.8009 -1.8834 1.3868 C.2 1 noname -0.0285 19 C14 -1.8742 -2.3159 0.0603 C.2 1 noname -0.0325 20 C15 -1.8998 -1.0806 -2.1461 C.2 1 noname -0.0429 21 C16 2.3037 4.2759 -0.8886 C.2 1 noname -0.0389 22 C17 0.7066 2.4604 -3.4078 C.2 1 noname -0.0390 23 C18 2.5246 3.6586 -2.1692 C.3 1 noname 0.0615 24 C19 -1.1110 1.3916 -4.5254 C.2 1 noname -0.0410 25 C20 -1.9666 0.2731 -4.2447 C.3 1 noname 0.0335 26 C21 -2.3092 2.6001 4.3884 C.3 1 noname -0.0167 27 C22 -1.0107 5.2116 3.1755 C.3 1 noname -0.0379 28 C23 -1.9565 -2.6878 2.5952 C.3 1 noname -0.0164 29 C24 -2.1278 -3.6859 -0.3762 C.3 1 noname 0.0082 30 C25 3.1426 5.2696 -0.2938 C.3 1 noname -0.0410 31 C26 2.8156 4.7199 -3.2409 C.2 1 noname -0.0473 32 C27 -1.0427 2.0904 -5.7712 C.3 1 noname -0.0411 33 C28 -1.6117 -0.8230 -5.0918 C.2 1 noname -0.0871 34 C29 -3.7911 2.8718 4.1217 C.3 1 noname 0.0376 35 C30 -3.4291 -2.7055 3.0099 C.3 1 noname 0.0376 36 O1 1.9961 5.7430 -3.3961 O.3 1 noname -0.2971 37 C31 3.8931 4.6079 -4.0123 C.2 1 noname -0.0382 38 C32 -2.5561 -1.4832 -5.7559 C.2 1 noname -0.0941 39 C33 -4.5401 2.7514 5.3691 C.2 1 noname 0.1349 40 C34 -3.5847 -3.5099 4.2184 C.2 1 noname 0.1349 41 O2 -5.1820 3.7293 5.8097 O.2 1 noname -0.2558 42 O3 -4.5395 1.5838 6.0468 O.3 1 noname -0.2188 43 O4 -4.0446 -2.9920 5.2590 O.2 1 noname -0.2558 44 O5 -3.2320 -4.8130 4.2120 O.3 1 noname -0.2188 45 H1 -1.7560 0.0126 3.3719 H 1 noname 0.0658 46 H2 0.8975 5.1378 1.2479 H 1 noname 0.0655 47 H3 -2.4037 -1.8840 -2.6834 H 1 noname 0.0655 48 H4 1.1735 2.7233 -4.3570 H 1 noname 0.0652 49 H5 3.3663 2.9687 -2.2296 H 1 noname 0.0480 50 H6 -3.0329 0.4442 -4.3927 H 1 noname 0.0452 51 H7 -2.2156 1.5582 4.6949 H 1 noname 0.0322 52 H8 -1.9404 3.3943 5.0374 H 1 noname 0.0322 53 H9 -1.0087 5.1531 4.2639 H 1 noname 0.0280 54 H10 -0.1399 5.7750 2.8403 H 1 noname 0.0280 55 H11 -1.9188 5.7128 2.8403 H 1 noname 0.0280 56 H12 -1.6808 -3.7047 2.3160 H 1 noname 0.0322 57 H13 -1.4010 -2.1672 3.3754 H 1 noname 0.0322 58 H14 -2.2468 -4.3289 0.4958 H 1 noname 0.0280 59 H15 -3.0380 -3.7137 -0.9752 H 1 noname 0.0280 60 H16 -1.2878 -4.0377 -0.9752 H 1 noname 0.0280 61 H17 3.0799 5.1954 0.7919 H 1 noname 0.0277 62 H18 4.1736 5.1113 -0.6099 H 1 noname 0.0277 63 H19 2.8135 6.2595 -0.6099 H 1 noname 0.0277 64 H20 -0.9978 1.3713 -6.5891 H 1 noname 0.0277 65 H21 -1.9277 2.7162 -5.8857 H 1 noname 0.0277 66 H22 -0.1504 2.7162 -5.7882 H 1 noname 0.0277 67 H23 -0.5873 -1.1665 -5.2360 H 1 noname 0.0579 68 H24 -3.8848 3.9137 3.8153 H 1 noname 0.0376 69 H25 -4.1599 2.0776 3.4727 H 1 noname 0.0376 70 H26 -3.7048 -1.6886 3.2892 H 1 noname 0.0376 71 H27 -3.9846 -3.2261 2.2298 H 1 noname 0.0376 72 H28 1.7309 6.0742 -2.5349 H 1 noname 0.2177 73 H29 4.2371 3.6231 -4.3285 H 1 noname 0.0561 74 H30 4.4323 5.5009 -4.3285 H 1 noname 0.0561 75 H31 -3.4839 -0.9801 -6.0280 H 1 noname 0.0534 76 H32 -2.4022 -2.5274 -6.0280 H 1 noname 0.0534 77 H33 -4.5396 1.7613 6.9902 H 1 noname 0.2213 78 H34 -3.1472 -5.1260 5.1155 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 17 1 23 11 22 2 24 11 23 1 25 12 24 2 26 12 22 1 27 13 25 1 28 13 20 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 1 39 24 25 1 40 25 33 1 41 26 34 1 42 28 35 1 43 31 36 1 44 31 37 2 45 33 38 2 46 34 39 1 47 35 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 23 49 1 57 25 50 1 58 26 51 1 59 26 52 1 60 27 53 1 61 27 54 1 62 27 55 1 63 28 56 1 64 28 57 1 65 29 58 1 66 29 59 1 67 29 60 1 68 30 61 1 69 30 62 1 70 30 63 1 71 32 64 1 72 32 65 1 73 32 66 1 74 33 67 1 75 34 68 1 76 34 69 1 77 35 70 1 78 35 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 38 75 1 83 38 76 1 84 42 77 1 85 44 78 1 @SUBSTRUCTURE 1 noname 1