@MOLECULE 109374071 83 82 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3815 -7.2706 2.3726 O.2 1 noname 0.0000 2 O2 -6.7435 2.0625 1.0580 O.2 1 noname 0.0000 3 O3 0.6528 -6.8177 1.6981 O.3 1 noname 0.0000 4 N1 -4.2012 -3.6590 1.6215 N.3 1 noname 0.0000 5 N2 -5.0093 0.9282 0.1148 N.3 1 noname 0.0000 6 N3 -2.6570 -5.8017 2.6996 N.3 1 noname 0.0000 7 C1 -5.1806 -2.6976 0.9678 C.3 1 noname 0.0000 8 C2 -4.8074 -5.0489 1.7338 C.3 1 noname 0.0000 9 C3 -4.6318 -1.2338 0.8122 C.3 1 noname 0.0000 10 C4 -2.9764 -3.6847 0.6796 C.3 1 noname 0.0000 11 C5 -4.0081 -3.0939 3.0304 C.3 1 noname 0.0000 12 C6 -5.6315 -0.3298 0.0976 C.3 1 noname 0.0000 13 C7 2.3495 5.6111 2.0041 C.3 1 noname 0.0000 14 C8 1.4887 4.4674 1.4675 C.3 1 noname 0.0000 15 C9 3.8198 5.3234 1.6953 C.3 1 noname 0.0000 16 C10 0.0237 4.7611 1.7790 C.3 1 noname 0.0000 17 C11 4.6854 6.4658 2.2306 C.3 1 noname 0.0000 18 C12 -3.9353 -6.1032 2.2991 C.2 1 noname 0.0000 19 C13 -0.8447 3.6252 1.2485 C.3 1 noname 0.0000 20 C14 6.1563 6.1783 1.9219 C.3 1 noname 0.0000 21 C15 -2.2922 3.9705 1.5842 C.3 1 noname 0.0000 22 C16 7.0220 7.3208 2.4573 C.3 1 noname 0.0000 23 C17 -3.1414 2.8326 1.0543 C.3 1 noname 0.0000 24 C18 -4.6475 3.0723 1.2697 C.3 1 noname 0.0000 25 C19 8.4928 7.0331 2.1485 C.3 1 noname 0.0000 26 C20 -5.5166 1.9872 0.7878 C.2 1 noname 0.0000 27 C21 9.3600 8.1753 2.6835 C.3 1 noname 0.0000 28 C22 10.8314 7.8891 2.3754 C.3 1 noname 0.0000 29 C23 -1.5442 -6.6668 2.7340 C.3 1 noname 0.0000 30 C24 -0.4998 -6.0226 1.8313 C.3 1 noname 0.0000 31 C25 11.6974 9.0315 2.9108 C.3 1 noname 0.0000 32 H1 -6.1489 -2.6589 1.5144 H 1 noname 0.0000 33 H2 -5.4577 -3.0551 -0.0341 H 1 noname 0.0000 34 H3 -5.7848 -5.0118 2.2543 H 1 noname 0.0000 35 H4 -5.0911 -5.3801 0.7260 H 1 noname 0.0000 36 H5 -4.3527 -0.8150 1.7971 H 1 noname 0.0000 37 H6 -3.7277 -1.2144 0.2000 H 1 noname 0.0000 38 H7 -2.1867 -4.3635 0.9602 H 1 noname 0.0000 39 H8 -3.2829 -3.9940 -0.3412 H 1 noname 0.0000 40 H9 -2.4414 -2.7270 0.6649 H 1 noname 0.0000 41 H10 -3.4577 -3.6972 3.7777 H 1 noname 0.0000 42 H11 -4.9748 -2.8015 3.4403 H 1 noname 0.0000 43 H12 -3.4696 -2.1542 2.9073 H 1 noname 0.0000 44 H13 -6.5566 -0.2853 0.6724 H 1 noname 0.0000 45 H14 -5.7699 -0.7314 -0.9062 H 1 noname 0.0000 46 H15 2.0535 6.5443 1.5249 H 1 noname 0.0000 47 H16 2.1903 5.7603 3.0720 H 1 noname 0.0000 48 H17 1.6219 4.3876 0.3887 H 1 noname 0.0000 49 H18 1.7676 3.5150 1.9183 H 1 noname 0.0000 50 H19 3.9549 5.2397 0.6170 H 1 noname 0.0000 51 H20 4.1427 4.3878 2.1517 H 1 noname 0.0000 52 H21 -0.2690 5.6959 1.3009 H 1 noname 0.0000 53 H22 -0.1391 4.8611 2.8521 H 1 noname 0.0000 54 H23 4.3898 7.4001 1.7533 H 1 noname 0.0000 55 H24 4.5630 6.5819 3.3075 H 1 noname 0.0000 56 H25 -0.7295 3.5544 0.1670 H 1 noname 0.0000 57 H26 -0.5796 2.6663 1.6941 H 1 noname 0.0000 58 H27 6.2915 6.0945 0.8436 H 1 noname 0.0000 59 H28 6.4791 5.2423 2.3776 H 1 noname 0.0000 60 H29 -2.5708 4.8966 1.0813 H 1 noname 0.0000 61 H30 -2.4526 4.0757 2.6572 H 1 noname 0.0000 62 H31 6.7265 8.2551 1.9799 H 1 noname 0.0000 63 H32 6.8996 7.4371 3.5341 H 1 noname 0.0000 64 H33 -2.9435 2.6962 -0.0089 H 1 noname 0.0000 65 H34 -2.8681 1.8999 1.5479 H 1 noname 0.0000 66 H35 -4.1064 0.9932 -0.2572 H 1 noname 0.0000 67 H36 -4.9380 4.0090 0.7939 H 1 noname 0.0000 68 H37 -4.8684 3.2236 2.3263 H 1 noname 0.0000 69 H38 8.6279 6.9488 1.0702 H 1 noname 0.0000 70 H39 8.8153 6.0970 2.6043 H 1 noname 0.0000 71 H40 -2.4421 -4.8762 2.9201 H 1 noname 0.0000 72 H41 9.0641 9.1100 2.2071 H 1 noname 0.0000 73 H42 9.2374 8.2913 3.7604 H 1 noname 0.0000 74 H43 10.9671 7.8047 1.2972 H 1 noname 0.0000 75 H44 11.1271 6.9546 2.8524 H 1 noname 0.0000 76 H45 -1.8264 -7.6381 2.3276 H 1 noname 0.0000 77 H46 -1.0996 -6.7425 3.7263 H 1 noname 0.0000 78 H47 12.7452 8.8270 2.6909 H 1 noname 0.0000 79 H48 11.4018 9.9659 2.4336 H 1 noname 0.0000 80 H49 11.5621 9.1155 3.9891 H 1 noname 0.0000 81 H50 -0.9321 -5.8416 0.8472 H 1 noname 0.0000 82 H51 -0.2189 -5.0601 2.2589 H 1 noname 0.0000 83 H52 1.2950 -6.3664 1.1114 H 1 noname 0.0000 @BOND 1 1 18 2 2 2 26 2 3 3 30 1 4 3 83 1 5 4 7 1 6 4 8 1 7 4 10 1 8 4 11 1 9 5 12 1 10 5 26 1 11 5 66 1 12 6 18 1 13 6 29 1 14 6 71 1 15 7 9 1 16 7 32 1 17 7 33 1 18 8 18 1 19 8 34 1 20 8 35 1 21 9 12 1 22 9 36 1 23 9 37 1 24 10 38 1 25 10 39 1 26 10 40 1 27 11 41 1 28 11 42 1 29 11 43 1 30 12 44 1 31 12 45 1 32 13 14 1 33 13 15 1 34 13 46 1 35 13 47 1 36 14 16 1 37 14 48 1 38 14 49 1 39 15 17 1 40 15 50 1 41 15 51 1 42 16 19 1 43 16 52 1 44 16 53 1 45 17 20 1 46 17 54 1 47 17 55 1 48 19 21 1 49 19 56 1 50 19 57 1 51 20 22 1 52 20 58 1 53 20 59 1 54 21 23 1 55 21 60 1 56 21 61 1 57 22 25 1 58 22 62 1 59 22 63 1 60 23 24 1 61 23 64 1 62 23 65 1 63 24 26 1 64 24 67 1 65 24 68 1 66 25 27 1 67 25 69 1 68 25 70 1 69 27 28 1 70 27 72 1 71 27 73 1 72 28 31 1 73 28 74 1 74 28 75 1 75 29 30 1 76 29 76 1 77 29 77 1 78 30 81 1 79 30 82 1 80 31 78 1 81 31 79 1 82 31 80 1 @SUBSTRUCTURE 1 noname 1