@MOLECULE 222577 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 1.3480 4.3777 3.0550 O.2 1 noname -0.2544 2 C1 1.7608 5.1992 2.2081 C.2 1 noname 0.1197 3 N1 1.9983 6.5024 2.7268 N.3 1 noname -0.1327 4 N2 1.9064 4.6715 0.9193 N.3 1 noname -0.1236 5 C2 1.5694 6.8295 3.9963 C.2 1 noname -0.0524 6 C3 1.4196 3.4267 0.6436 C.2 1 noname -0.0045 7 C4 1.9989 8.0850 4.5281 C.2 1 noname -0.0356 8 C5 0.7191 5.9614 4.7741 C.2 1 noname -0.0356 9 C6 2.2805 2.7314 -0.2551 C.2 1 noname -0.0220 10 C7 0.2056 2.8588 1.1952 C.2 1 noname -0.0220 11 C8 1.5881 8.4532 5.8517 C.2 1 noname -0.0583 12 C9 0.3143 6.3152 6.0709 C.2 1 noname -0.0583 13 C10 1.9283 1.4104 -0.6239 C.2 1 noname -0.0130 14 C11 -0.1323 1.5455 0.8142 C.2 1 noname -0.0130 15 C12 0.7540 7.5602 6.6306 C.2 1 noname -0.0307 16 C13 0.7286 0.8346 -0.0922 C.2 1 noname -0.0182 17 N3 0.3342 7.8753 7.9288 N.3 1 noname -0.1327 18 C14 0.3608 -0.4647 -0.5114 C.2 1 noname 0.0661 19 C15 -0.4496 9.0576 8.2488 C.3 1 noname 0.0267 20 C16 0.5466 6.9628 9.0495 C.3 1 noname 0.0267 21 N4 -0.7811 -1.0291 -0.0228 N.2 1 noname -0.2063 22 N5 1.0597 -1.2090 -1.4362 N.2 1 noname -0.2021 23 C17 -1.7651 8.7780 9.0628 C.3 1 noname 0.0599 24 C18 -0.8198 6.4432 9.6322 C.3 1 noname 0.0599 25 C19 -1.2478 -2.2405 -0.4189 C.2 1 noname 0.0833 26 C20 0.6779 -2.4476 -1.8676 C.2 1 noname 0.0903 27 O2 -1.9616 7.3456 9.4190 O.3 1 noname -0.3786 28 N6 -2.4651 -2.5763 0.0870 N.3 1 noname -0.0791 29 C21 -0.5145 -3.0128 -1.3611 C.2 1 noname 0.0826 30 C22 1.4508 -3.1419 -2.7910 C.2 1 noname 0.1305 31 C23 -2.5681 -3.4056 1.2745 C.3 1 noname 0.0282 32 C24 -3.6160 -1.9078 -0.4856 C.3 1 noname 0.0282 33 O3 -0.9387 -4.2324 -1.7548 O.3 1 noname -0.2492 34 O4 2.1299 -2.5165 -3.6337 O.2 1 noname -0.2433 35 O5 1.4679 -4.4918 -2.7778 O.3 1 noname -0.1973 36 C25 -3.6784 -2.8993 2.2550 C.3 1 noname 0.0599 37 C26 -4.3200 -1.0687 0.6296 C.3 1 noname 0.0599 38 C27 -1.7785 -4.0973 -2.8918 C.3 1 noname 0.0508 39 C28 2.2574 -5.2011 -3.7212 C.3 1 noname 0.0540 40 O6 -4.0738 -1.5133 2.0056 O.3 1 noname -0.3786 41 C29 -2.2592 -5.4796 -3.3380 C.3 1 noname -0.0410 42 C30 2.0991 -6.7053 -3.4904 C.3 1 noname -0.0409 43 H1 2.4790 7.2064 2.1851 H 1 noname 0.1385 44 H2 2.3650 5.1914 0.1848 H 1 noname 0.1385 45 H3 2.6279 8.7492 3.9355 H 1 noname 0.0639 46 H4 0.3721 5.0104 4.3701 H 1 noname 0.0639 47 H5 3.1836 3.1972 -0.6495 H 1 noname 0.0639 48 H6 -0.4392 3.4074 1.8817 H 1 noname 0.0639 49 H7 1.9091 9.4095 6.2648 H 1 noname 0.0639 50 H8 -0.3284 5.6368 6.6320 H 1 noname 0.0639 51 H9 2.5680 0.8477 -1.3038 H 1 noname 0.0630 52 H10 -1.0392 1.0897 1.2116 H 1 noname 0.0630 53 H11 0.2066 9.6445 8.8914 H 1 noname 0.0458 54 H12 -0.7508 9.4470 7.2763 H 1 noname 0.0458 55 H13 1.0711 6.1081 8.6222 H 1 noname 0.0458 56 H14 1.0264 7.5676 9.8190 H 1 noname 0.0458 57 H15 -1.6597 9.2903 10.0191 H 1 noname 0.0579 58 H16 -2.6005 9.0180 8.4051 H 1 noname 0.0579 59 H17 -1.0805 5.5427 9.0762 H 1 noname 0.0579 60 H18 -0.7079 6.4015 10.7157 H 1 noname 0.0579 61 H19 -2.8767 -4.3835 0.9050 H 1 noname 0.0459 62 H20 -1.6080 -3.2913 1.7778 H 1 noname 0.0459 63 H21 -3.2149 -1.2179 -1.2280 H 1 noname 0.0459 64 H22 -4.2949 -2.7037 -0.7918 H 1 noname 0.0459 65 H23 -4.5767 -3.4837 2.0559 H 1 noname 0.0580 66 H24 -3.2460 -2.8882 3.2555 H 1 noname 0.0580 67 H25 -3.8870 -0.0692 0.5903 H 1 noname 0.0580 68 H26 -5.3930 -1.2036 0.4932 H 1 noname 0.0580 69 H27 -2.6453 -3.5332 -2.5477 H 1 noname 0.0569 70 H28 -1.1411 -3.6917 -3.6775 H 1 noname 0.0569 71 H29 1.8309 -4.9622 -4.6954 H 1 noname 0.0570 72 H30 3.2897 -4.9320 -3.4973 H 1 noname 0.0570 73 H31 -2.4718 -6.0909 -2.4609 H 1 noname 0.0254 74 H32 -3.1647 -5.3740 -3.9354 H 1 noname 0.0254 75 H33 -1.4835 -5.9587 -3.9354 H 1 noname 0.0254 76 H34 2.0777 -6.9083 -2.4197 H 1 noname 0.0254 77 H35 1.1682 -7.0464 -3.9435 H 1 noname 0.0254 78 H36 2.9384 -7.2327 -3.9435 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 2 32 26 30 1 33 26 29 1 34 28 31 1 35 28 32 1 36 29 33 1 37 30 34 2 38 30 35 1 39 31 36 1 40 32 37 1 41 33 38 1 42 35 39 1 43 36 40 1 44 37 40 1 45 38 41 1 46 39 42 1 47 3 43 1 48 4 44 1 49 7 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 13 51 1 56 14 52 1 57 19 53 1 58 19 54 1 59 20 55 1 60 20 56 1 61 23 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 41 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 42 77 1 82 42 78 1 @SUBSTRUCTURE 1 noname 1