@MOLECULE 90479153 61 61 1 SMALL USER_CHARGES @ATOM 1 O1 0.6458 1.6530 2.7603 O.3 1 noname 0.0000 2 O2 2.2516 2.9033 1.7955 O.2 1 noname 0.0000 3 O3 -0.9866 -1.9170 1.8401 O.2 1 noname 0.0000 4 N1 -1.6933 0.1433 2.3774 N.3 1 noname 0.0000 5 N2 -0.6866 0.5659 -0.2742 N.2 1 noname 0.0000 6 C1 -0.2622 9.9229 3.8391 C.3 1 noname 0.0000 7 C2 0.1381 8.6077 4.5106 C.3 1 noname 0.0000 8 C3 -0.4223 11.0107 4.9030 C.3 1 noname 0.0000 9 C4 0.2982 7.5199 3.4467 C.3 1 noname 0.0000 10 C5 -0.8226 12.3259 4.2314 C.3 1 noname 0.0000 11 C6 0.6985 6.2047 4.1183 C.3 1 noname 0.0000 12 C7 -0.9827 13.4137 5.2954 C.3 1 noname 0.0000 13 C8 0.8586 5.1169 3.0544 C.3 1 noname 0.0000 14 C9 -1.3830 14.7289 4.6238 C.3 1 noname 0.0000 15 C10 1.2589 3.8017 3.7259 C.3 1 noname 0.0000 16 C11 -1.5431 15.8167 5.6877 C.3 1 noname 0.0000 17 C12 1.4117 2.7636 2.7107 C.2 1 noname 0.0000 18 C13 -0.3083 1.4944 3.8000 C.3 1 noname 0.0000 19 C14 -1.0363 0.1601 3.6248 C.3 1 noname 0.0000 20 C15 -1.5037 -0.4931 0.0444 C.3 1 noname 0.0000 21 C16 -1.3817 -0.7908 1.4685 C.2 1 noname 0.0000 22 C17 -1.2278 1.8411 -0.1795 C.2 1 noname 0.0000 23 C18 0.6136 0.2743 -0.6648 C.2 1 noname 0.0000 24 C19 -0.3911 2.9572 -0.4936 C.2 1 noname 0.0000 25 C20 1.4759 1.3604 -1.0131 C.2 1 noname 0.0000 26 C21 0.9591 2.6988 -0.9158 C.2 1 noname 0.0000 27 H1 -1.2066 9.7888 3.3116 H 1 noname 0.0000 28 H2 0.5111 10.2190 3.1302 H 1 noname 0.0000 29 H3 -0.6352 8.3116 5.2195 H 1 noname 0.0000 30 H4 1.0824 8.7418 5.0382 H 1 noname 0.0000 31 H5 -1.1956 10.7146 5.6119 H 1 noname 0.0000 32 H6 0.5221 11.1448 5.4305 H 1 noname 0.0000 33 H7 -0.6462 7.3858 2.9192 H 1 noname 0.0000 34 H8 1.0715 7.8160 2.7379 H 1 noname 0.0000 35 H9 -1.7669 12.1918 3.7039 H 1 noname 0.0000 36 H10 -0.0493 12.6220 3.5226 H 1 noname 0.0000 37 H11 -0.0748 5.9086 4.8271 H 1 noname 0.0000 38 H12 1.6428 6.3388 4.6458 H 1 noname 0.0000 39 H13 -1.7560 13.1176 6.0042 H 1 noname 0.0000 40 H14 -0.0383 13.5478 5.8229 H 1 noname 0.0000 41 H15 -0.0858 4.9828 2.5269 H 1 noname 0.0000 42 H16 1.6319 5.4129 2.3455 H 1 noname 0.0000 43 H17 -2.3273 14.5948 4.0963 H 1 noname 0.0000 44 H18 -0.6097 15.0250 3.9150 H 1 noname 0.0000 45 H19 0.4856 3.5056 4.4348 H 1 noname 0.0000 46 H20 2.2032 3.9358 4.2535 H 1 noname 0.0000 47 H21 -1.8282 16.7537 5.2093 H 1 noname 0.0000 48 H22 -2.3164 15.5206 6.3966 H 1 noname 0.0000 49 H23 -0.5987 15.9508 6.2152 H 1 noname 0.0000 50 H24 -1.0300 2.3102 3.7584 H 1 noname 0.0000 51 H25 0.1995 1.5073 4.7643 H 1 noname 0.0000 52 H26 -1.7687 0.0384 4.4229 H 1 noname 0.0000 53 H27 -0.3147 -0.6557 3.6664 H 1 noname 0.0000 54 H28 -2.3708 0.8080 2.1770 H 1 noname 0.0000 55 H29 -2.5377 -0.2363 -0.1858 H 1 noname 0.0000 56 H30 -1.2086 -1.3672 -0.5360 H 1 noname 0.0000 57 H31 -2.1687 1.9742 0.0983 H 1 noname 0.0000 58 H32 0.9352 -0.6612 -0.7011 H 1 noname 0.0000 59 H33 -0.7323 3.8838 -0.4222 H 1 noname 0.0000 60 H34 2.4047 1.1952 -1.3135 H 1 noname 0.0000 61 H35 1.5475 3.4613 -1.1452 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 18 1 3 2 17 2 4 3 21 2 5 4 19 1 6 4 21 1 7 4 54 1 8 5 20 1 9 5 22 2 10 5 23 1 11 6 7 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 31 1 20 8 32 1 21 9 11 1 22 9 33 1 23 9 34 1 24 10 12 1 25 10 35 1 26 10 36 1 27 11 13 1 28 11 37 1 29 11 38 1 30 12 14 1 31 12 39 1 32 12 40 1 33 13 15 1 34 13 41 1 35 13 42 1 36 14 16 1 37 14 43 1 38 14 44 1 39 15 17 1 40 15 45 1 41 15 46 1 42 16 47 1 43 16 48 1 44 16 49 1 45 18 19 1 46 18 50 1 47 18 51 1 48 19 52 1 49 19 53 1 50 20 21 1 51 20 55 1 52 20 56 1 53 22 24 1 54 22 57 1 55 23 25 2 56 23 58 1 57 24 26 2 58 24 59 1 59 25 26 1 60 25 60 1 61 26 61 1 @SUBSTRUCTURE 1 noname 1