@MOLECULE 90479402 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 0.3226 -0.4410 6.9189 O.3 1 noname 0.0000 2 O2 3.9580 7.7486 2.6467 O.3 1 noname 0.0000 3 O3 8.2075 4.0849 0.8817 O.3 1 noname 0.0000 4 N1 1.6265 -1.3706 3.3369 N.3 1 noname 0.0000 5 C1 1.3126 2.6096 3.0408 C.3 1 noname 0.0000 6 C2 1.4645 3.8931 3.9614 C.3 1 noname 0.0000 7 C3 3.0615 4.1030 2.0749 C.3 1 noname 0.0000 8 C4 2.8624 4.4215 3.5887 C.3 1 noname 0.0000 9 C5 1.5775 1.1871 3.7088 C.3 1 noname 0.0000 10 C6 0.6766 1.0796 4.9911 C.3 1 noname 0.0000 11 C7 4.5989 4.0976 1.6911 C.3 1 noname 0.0000 12 C8 2.2117 2.8500 1.7949 C.3 1 noname 0.0000 13 C9 1.3412 0.0151 2.7408 C.3 1 noname 0.0000 14 C10 0.3647 -0.4014 5.4768 C.3 1 noname 0.0000 15 C11 1.2741 3.5579 5.5146 C.3 1 noname 0.0000 16 C12 1.3877 -1.4563 4.8816 C.3 1 noname 0.0000 17 C13 5.0357 5.6254 1.8765 C.3 1 noname 0.0000 18 C14 1.3108 2.0581 6.0317 C.3 1 noname 0.0000 19 C15 3.1597 5.9081 3.8541 C.3 1 noname 0.0000 20 C16 4.4179 6.4636 3.0959 C.3 1 noname 0.0000 21 C17 4.9097 3.6874 0.1709 C.3 1 noname 0.0000 22 C18 3.0656 -1.7674 2.9484 C.3 1 noname 0.0000 23 C19 2.6944 -1.4143 5.7476 C.3 1 noname 0.0000 24 C20 6.5803 5.8166 1.6766 C.3 1 noname 0.0000 25 C21 5.3455 2.9808 2.5447 C.3 1 noname 0.0000 26 C22 0.7130 -2.3090 2.5642 C.3 1 noname 0.0000 27 C23 3.7542 -2.8367 3.8252 C.3 1 noname 0.0000 28 C24 6.1507 4.3774 -0.4923 C.3 1 noname 0.0000 29 C25 -1.1006 -0.8248 5.1369 C.3 1 noname 0.0000 30 C26 7.2083 5.0181 0.4719 C.3 1 noname 0.0000 31 C27 3.7941 -2.4106 5.3186 C.3 1 noname 0.0000 32 C28 5.1953 -3.0378 3.2926 C.3 1 noname 0.0000 33 H1 0.2742 2.5898 2.6850 H 1 noname 0.0000 34 H2 0.7101 4.6304 3.6601 H 1 noname 0.0000 35 H3 2.5732 4.8987 1.4969 H 1 noname 0.0000 36 H4 3.5284 3.8659 4.2361 H 1 noname 0.0000 37 H5 2.6352 1.1548 3.9780 H 1 noname 0.0000 38 H6 -0.2960 1.5221 4.7465 H 1 noname 0.0000 39 H7 1.6009 2.9983 0.9039 H 1 noname 0.0000 40 H8 2.8739 2.0285 1.5620 H 1 noname 0.0000 41 H9 0.3274 0.1824 2.3727 H 1 noname 0.0000 42 H10 1.9392 0.1355 1.8371 H 1 noname 0.0000 43 H11 0.3072 3.9649 5.8123 H 1 noname 0.0000 44 H12 2.0120 4.1151 6.1013 H 1 noname 0.0000 45 H13 0.9937 -2.4545 5.1251 H 1 noname 0.0000 46 H14 4.6094 6.1389 1.0079 H 1 noname 0.0000 47 H15 0.7864 2.0001 6.9897 H 1 noname 0.0000 48 H16 2.3517 1.7802 6.2144 H 1 noname 0.0000 49 H17 2.2479 6.4461 3.5742 H 1 noname 0.0000 50 H18 3.2828 6.0593 4.9329 H 1 noname 0.0000 51 H19 5.1995 6.6528 3.8339 H 1 noname 0.0000 52 H20 4.0336 3.8642 -0.4510 H 1 noname 0.0000 53 H21 5.0791 2.6106 0.0623 H 1 noname 0.0000 54 H22 3.1496 -2.1360 1.9197 H 1 noname 0.0000 55 H23 3.7290 -0.9005 2.9389 H 1 noname 0.0000 56 H24 2.4793 -1.6221 6.8006 H 1 noname 0.0000 57 H25 3.1136 -0.4111 5.7179 H 1 noname 0.0000 58 H26 6.7791 6.8855 1.5316 H 1 noname 0.0000 59 H27 7.0964 5.5337 2.6006 H 1 noname 0.0000 60 H28 6.3991 2.8977 2.2749 H 1 noname 0.0000 61 H29 4.9153 1.9835 2.3378 H 1 noname 0.0000 62 H30 5.3625 3.1452 3.6228 H 1 noname 0.0000 63 H31 0.8153 -3.3485 2.8816 H 1 noname 0.0000 64 H32 -0.3374 -2.0608 2.6319 H 1 noname 0.0000 65 H33 0.8941 -2.2433 1.4854 H 1 noname 0.0000 66 H34 3.1962 -3.7781 3.7169 H 1 noname 0.0000 67 H35 5.7816 5.1594 -1.1663 H 1 noname 0.0000 68 H36 6.6765 3.6439 -1.1226 H 1 noname 0.0000 69 H37 -1.2967 -0.7905 4.0776 H 1 noname 0.0000 70 H38 -1.8216 -0.1414 5.5783 H 1 noname 0.0000 71 H39 -1.3080 -1.8330 5.5067 H 1 noname 0.0000 72 H40 7.7967 5.7299 -0.1264 H 1 noname 0.0000 73 H41 3.7431 -3.3201 5.9236 H 1 noname 0.0000 74 H42 4.7473 -1.9240 5.5504 H 1 noname 0.0000 75 H43 0.0807 -1.3626 7.1495 H 1 noname 0.0000 76 H44 4.6928 8.2049 2.2012 H 1 noname 0.0000 77 H45 5.7096 -3.7621 3.9207 H 1 noname 0.0000 78 H46 5.1804 -3.3941 2.2589 H 1 noname 0.0000 79 H47 5.7399 -2.0861 3.3266 H 1 noname 0.0000 80 H48 7.7874 3.4658 1.4680 H 1 noname 0.0000 @BOND 1 14 1 1 2 1 75 1 3 20 2 1 4 2 76 1 5 30 3 1 6 3 80 1 7 4 13 1 8 4 16 1 9 4 22 1 10 4 26 1 11 5 6 1 12 5 9 1 13 5 12 1 14 5 33 1 15 6 8 1 16 6 15 1 17 6 34 1 18 7 8 1 19 7 11 1 20 7 12 1 21 7 35 1 22 8 19 1 23 8 36 1 24 9 10 1 25 9 13 1 26 9 37 1 27 10 14 1 28 10 18 1 29 10 38 1 30 11 17 1 31 11 21 1 32 11 25 1 33 12 39 1 34 12 40 1 35 13 41 1 36 13 42 1 37 14 16 1 38 14 29 1 39 15 18 1 40 15 43 1 41 15 44 1 42 16 23 1 43 16 45 1 44 17 20 1 45 17 24 1 46 17 46 1 47 18 47 1 48 18 48 1 49 19 20 1 50 19 49 1 51 19 50 1 52 20 51 1 53 21 28 1 54 21 52 1 55 21 53 1 56 22 27 1 57 22 54 1 58 22 55 1 59 23 31 1 60 23 56 1 61 23 57 1 62 24 30 1 63 24 58 1 64 24 59 1 65 25 60 1 66 25 61 1 67 25 62 1 68 26 63 1 69 26 64 1 70 26 65 1 71 27 31 1 72 27 32 1 73 27 66 1 74 28 30 1 75 28 67 1 76 28 68 1 77 29 69 1 78 29 70 1 79 29 71 1 80 30 72 1 81 31 73 1 82 31 74 1 83 32 77 1 84 32 78 1 85 32 79 1 @SUBSTRUCTURE 1 noname 1