@MOLECULE 127442 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 7.0101 0.4703 2.1347 O.2 1 noname -0.2509 2 C1 5.8149 0.7819 2.3273 C.2 1 noname 0.1315 3 N1 5.0790 1.5815 1.5074 N.3 1 noname -0.0966 4 N2 5.0740 0.3737 3.3748 N.3 1 noname -0.1028 5 C2 3.8479 1.6952 2.0543 C.2 1 noname 0.0661 6 C3 5.4626 2.1706 0.2480 C.3 1 noname 0.0261 7 C4 3.8777 0.9564 3.2442 C.2 1 noname 0.0538 8 C5 5.4800 -0.4971 4.4068 C.3 1 noname 0.0008 9 C6 2.6681 2.3454 1.6377 C.2 1 noname 0.0541 10 C7 5.8226 3.6964 0.3602 C.3 1 noname -0.0232 11 C8 6.3680 1.2800 -0.6677 C.3 1 noname -0.0232 12 C9 2.7800 0.9231 4.1228 C.2 1 noname 0.0380 13 N3 2.4900 2.9426 0.4242 N.2 1 noname -0.2180 14 C10 1.5674 2.3152 2.5522 C.2 1 noname 0.0266 15 C11 7.0447 4.1460 -0.4958 C.3 1 noname 0.0073 16 C12 7.8624 1.6728 -0.4754 C.3 1 noname 0.0073 17 N4 1.6741 1.6348 3.7383 N.2 1 noname -0.2298 18 C13 1.2975 3.5088 0.0606 C.2 1 noname 0.0258 19 C14 0.3506 2.9301 2.2130 C.2 1 noname 0.0047 20 N5 8.1421 3.1340 -0.6329 N.3 1 noname -0.0617 21 C15 1.1799 4.0722 -1.2249 C.2 1 noname -0.0312 22 C16 0.2073 3.5354 0.9621 C.2 1 noname -0.0029 23 C17 9.3898 3.5435 -0.8999 C.2 1 noname 0.0549 24 C18 2.3400 4.6364 -1.8624 C.2 1 noname 0.0183 25 C19 -0.0877 4.0887 -1.9159 C.2 1 noname -0.0189 26 O2 10.3109 2.7065 -1.0159 O.2 1 noname -0.2864 27 C20 9.6732 4.9673 -1.0554 C.3 1 noname 0.1169 28 N6 2.1682 5.1770 -3.1165 N.2 1 noname -0.2592 29 C21 -0.2361 4.6613 -3.2060 C.2 1 noname -0.0270 30 O3 10.6263 5.3692 -0.0826 O.3 1 noname -0.3870 31 C22 0.9481 5.2006 -3.7751 C.2 1 noname 0.0324 32 N7 0.8840 5.7529 -4.9943 N.3 1 noname -0.1027 33 C23 1.7480 5.0626 -5.8690 C.3 1 noname -0.0073 34 C24 1.2744 7.1056 -4.9186 C.3 1 noname -0.0073 35 H1 4.4954 2.1201 -0.2521 H 1 noname 0.0477 36 H2 5.3523 -1.5297 4.0821 H 1 noname 0.0404 37 H3 6.5290 -0.3173 4.6422 H 1 noname 0.0404 38 H4 4.8726 -0.3173 5.2938 H 1 noname 0.0404 39 H5 4.9675 4.2336 -0.0500 H 1 noname 0.0296 40 H6 6.1199 3.8554 1.3967 H 1 noname 0.0296 41 H7 6.2668 0.2554 -0.3099 H 1 noname 0.0296 42 H8 6.1117 1.5252 -1.6983 H 1 noname 0.0296 43 H9 2.7860 0.3694 5.0617 H 1 noname 0.0857 44 H10 6.6711 4.2882 -1.5099 H 1 noname 0.0436 45 H11 7.5015 4.9790 0.0386 H 1 noname 0.0436 46 H12 8.1098 1.4496 0.5624 H 1 noname 0.0436 47 H13 8.4149 1.1923 -1.2829 H 1 noname 0.0436 48 H14 -0.4801 2.9376 2.9185 H 1 noname 0.0646 49 H15 -0.7334 4.0172 0.6957 H 1 noname 0.0646 50 H16 3.3290 4.6538 -1.4045 H 1 noname 0.0847 51 H17 -0.9679 3.6513 -1.4447 H 1 noname 0.0631 52 H18 10.1528 5.0974 -2.0256 H 1 noname 0.0661 53 H19 8.7546 5.5069 -0.8249 H 1 noname 0.0661 54 H20 -1.1945 4.6853 -3.7245 H 1 noname 0.0656 55 H21 10.2698 5.2188 0.7959 H 1 noname 0.2107 56 H22 2.4687 4.4868 -5.2884 H 1 noname 0.0398 57 H23 1.1661 4.3884 -6.4974 H 1 noname 0.0398 58 H24 2.2771 5.7790 -6.4974 H 1 noname 0.0398 59 H25 1.3597 7.4012 -3.8729 H 1 noname 0.0398 60 H26 2.2377 7.2340 -5.4122 H 1 noname 0.0398 61 H27 0.5276 7.7275 -5.4122 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 30 55 1 60 33 56 1 61 33 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1