@MOLECULE 109374226 85 84 1 SMALL USER_CHARGES @ATOM 1 O1 6.0826 6.4884 3.4047 O.2 1 noname 0.0000 2 O2 6.9320 -1.7261 -1.7853 O.2 1 noname 0.0000 3 O3 0.9986 6.1143 2.8376 O.3 1 noname 0.0000 4 N1 5.9656 4.0501 0.6072 N.3 1 noname 0.0000 5 N2 6.8254 0.4078 -2.6093 N.3 1 noname 0.0000 6 N3 4.4922 6.2192 1.7985 N.3 1 noname 0.0000 7 C1 6.8941 2.9145 0.1567 C.3 1 noname 0.0000 8 C2 6.5285 4.7891 1.8058 C.3 1 noname 0.0000 9 C3 6.4333 2.1015 -1.1113 C.3 1 noname 0.0000 10 C4 4.6901 3.2942 0.9962 C.3 1 noname 0.0000 11 C5 5.8767 4.9716 -0.6008 C.3 1 noname 0.0000 12 C6 7.4776 1.0601 -1.5459 C.3 1 noname 0.0000 13 C7 5.6695 5.8695 2.3857 C.2 1 noname 0.0000 14 C8 4.5859 -0.2855 -4.2117 C.3 1 noname 0.0000 15 C9 3.4602 -0.8728 -5.0409 C.3 1 noname 0.0000 16 C10 5.3391 -1.3817 -3.4473 C.3 1 noname 0.0000 17 C11 6.4352 -0.8937 -2.5811 C.2 1 noname 0.0000 18 C12 2.8881 0.3146 -5.7944 C.3 1 noname 0.0000 19 C13 1.7519 -0.2212 -6.6415 C.3 1 noname 0.0000 20 C14 3.3734 6.7924 2.4364 C.3 1 noname 0.0000 21 C15 1.1941 0.9746 -7.3912 C.3 1 noname 0.0000 22 C16 0.0361 0.4659 -8.2534 C.3 1 noname 0.0000 23 C17 2.2161 5.7728 2.1953 C.3 1 noname 0.0000 24 C18 -0.6328 1.4761 -9.0464 C.2 1 noname 0.0000 25 C19 -1.6857 1.2557 -9.8540 C.2 1 noname 0.0000 26 C20 -2.1547 -3.9971 -10.6198 C.3 1 noname 0.0000 27 C21 -2.7793 -4.9197 -9.5783 C.3 1 noname 0.0000 28 C22 -2.3550 -0.0112 -10.0694 C.3 1 noname 0.0000 29 C23 -3.1220 -2.8378 -10.8902 C.3 1 noname 0.0000 30 C24 -1.9209 -6.1783 -9.4806 C.3 1 noname 0.0000 31 C25 -2.5102 -1.8405 -11.7442 C.2 1 noname 0.0000 32 C26 -2.1425 -0.5963 -11.3832 C.2 1 noname 0.0000 33 C27 -2.5322 -7.1109 -8.4336 C.3 1 noname 0.0000 34 H1 7.0644 2.2046 0.9772 H 1 noname 0.0000 35 H2 7.8957 3.3067 -0.0363 H 1 noname 0.0000 36 H3 6.6472 4.1159 2.6224 H 1 noname 0.0000 37 H4 7.5112 5.1798 1.6008 H 1 noname 0.0000 38 H5 5.4753 1.5994 -0.9371 H 1 noname 0.0000 39 H6 6.2705 2.7702 -1.9575 H 1 noname 0.0000 40 H7 3.7760 3.8429 1.1797 H 1 noname 0.0000 41 H8 5.4840 5.9699 -0.5139 H 1 noname 0.0000 42 H9 5.3738 4.4531 -1.4170 H 1 noname 0.0000 43 H10 6.9109 5.1330 -0.9049 H 1 noname 0.0000 44 H11 4.5001 2.5042 0.2696 H 1 noname 0.0000 45 H12 4.9326 2.7589 1.9142 H 1 noname 0.0000 46 H13 7.6450 0.3527 -0.7337 H 1 noname 0.0000 47 H14 8.3755 1.6013 -1.8440 H 1 noname 0.0000 48 H15 6.5035 0.9780 -3.3245 H 1 noname 0.0000 49 H16 4.3355 5.9598 0.8962 H 1 noname 0.0000 50 H17 4.1776 0.4359 -3.5039 H 1 noname 0.0000 51 H18 5.2697 0.2853 -4.8399 H 1 noname 0.0000 52 H19 2.6982 -1.2846 -4.3792 H 1 noname 0.0000 53 H20 3.8027 -1.6280 -5.7483 H 1 noname 0.0000 54 H21 4.6331 -1.9585 -2.8498 H 1 noname 0.0000 55 H22 5.7584 -2.1150 -4.1362 H 1 noname 0.0000 56 H23 2.4988 1.0430 -5.0830 H 1 noname 0.0000 57 H24 3.6256 0.7851 -6.4447 H 1 noname 0.0000 58 H25 0.9799 -0.6361 -5.9934 H 1 noname 0.0000 59 H26 2.0840 -0.9763 -7.3540 H 1 noname 0.0000 60 H27 3.1281 7.7403 1.9574 H 1 noname 0.0000 61 H28 3.5386 6.9720 3.4987 H 1 noname 0.0000 62 H29 0.8204 1.7089 -6.6775 H 1 noname 0.0000 63 H30 1.9421 1.4397 -8.0333 H 1 noname 0.0000 64 H31 -0.6927 -0.0408 -7.6207 H 1 noname 0.0000 65 H32 0.3847 -0.2953 -8.9514 H 1 noname 0.0000 66 H33 2.0442 5.6649 1.1244 H 1 noname 0.0000 67 H34 2.5228 4.8154 2.6166 H 1 noname 0.0000 68 H35 -0.2998 2.4089 -9.0029 H 1 noname 0.0000 69 H36 -2.0419 2.0351 -10.3527 H 1 noname 0.0000 70 H37 -1.9860 -4.5523 -11.5425 H 1 noname 0.0000 71 H38 -1.1769 -3.6366 -10.3004 H 1 noname 0.0000 72 H39 -3.7875 -5.1910 -9.8912 H 1 noname 0.0000 73 H40 -2.8817 -4.4258 -8.6120 H 1 noname 0.0000 74 H41 -4.0240 -3.2210 -11.3675 H 1 noname 0.0000 75 H42 -3.2965 -2.3722 -9.9202 H 1 noname 0.0000 76 H43 -3.4241 0.1082 -9.8934 H 1 noname 0.0000 77 H44 -1.9849 -0.7653 -9.3749 H 1 noname 0.0000 78 H45 0.3232 5.4318 2.6415 H 1 noname 0.0000 79 H46 -1.9015 -6.6808 -10.4477 H 1 noname 0.0000 80 H47 -0.9086 -5.9102 -9.1780 H 1 noname 0.0000 81 H48 -2.3516 -2.1054 -12.6904 H 1 noname 0.0000 82 H49 -1.6931 -0.0488 -12.0841 H 1 noname 0.0000 83 H50 -1.9276 -8.0143 -8.3544 H 1 noname 0.0000 84 H51 -3.5462 -7.3773 -8.7321 H 1 noname 0.0000 85 H52 -2.5586 -6.6056 -7.4681 H 1 noname 0.0000 @BOND 1 1 13 2 2 2 17 2 3 3 23 1 4 3 78 1 5 4 7 1 6 4 8 1 7 4 10 1 8 4 11 1 9 5 12 1 10 5 17 1 11 5 48 1 12 6 13 1 13 6 20 1 14 6 49 1 15 7 9 1 16 7 34 1 17 7 35 1 18 8 13 1 19 8 36 1 20 8 37 1 21 9 12 1 22 9 38 1 23 9 39 1 24 10 40 1 25 10 44 1 26 10 45 1 27 11 41 1 28 11 42 1 29 11 43 1 30 12 46 1 31 12 47 1 32 14 15 1 33 14 16 1 34 14 50 1 35 14 51 1 36 15 18 1 37 15 52 1 38 15 53 1 39 16 17 1 40 16 54 1 41 16 55 1 42 18 19 1 43 18 56 1 44 18 57 1 45 19 21 1 46 19 58 1 47 19 59 1 48 20 23 1 49 20 60 1 50 20 61 1 51 21 22 1 52 21 62 1 53 21 63 1 54 22 24 1 55 22 64 1 56 22 65 1 57 23 66 1 58 23 67 1 59 24 25 2 60 24 68 1 61 25 28 1 62 25 69 1 63 26 27 1 64 26 29 1 65 26 70 1 66 26 71 1 67 27 30 1 68 27 72 1 69 27 73 1 70 28 32 1 71 28 76 1 72 28 77 1 73 29 31 1 74 29 74 1 75 29 75 1 76 30 33 1 77 30 79 1 78 30 80 1 79 31 32 2 80 31 81 1 81 32 82 1 82 33 83 1 83 33 84 1 84 33 85 1 @SUBSTRUCTURE 1 noname 1