@MOLECULE 66524294 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.9368 2.2994 0.0686 O.2 1 noname -0.2737 2 O2 -4.3476 0.1928 2.8752 O.2 1 noname -0.2974 3 N1 1.1687 2.1976 1.3967 N.3 1 noname -0.1317 4 N2 3.4283 -0.0578 -1.0773 N.3 1 noname -0.0283 5 N3 8.6117 -1.0101 -1.4897 N.3 1 noname -0.3050 6 N4 -3.3686 1.8471 4.0319 N.3 1 noname -0.0880 7 C1 1.3769 0.5202 -0.1479 C.2 1 noname 0.0515 8 C2 0.0865 0.5247 0.4431 C.2 1 noname 0.0036 9 C3 0.0700 1.4790 1.4813 C.2 1 noname 0.0165 10 C4 2.1151 -0.3856 -0.8855 C.2 1 noname -0.0444 11 C5 1.8882 1.7072 0.3895 C.2 1 noname 0.1060 12 C6 -1.0971 -0.2266 0.2038 C.2 1 noname -0.0145 13 C7 1.7842 -1.7082 -1.3656 C.2 1 noname -0.0346 14 C8 -1.0065 1.5966 2.4020 C.2 1 noname 0.0122 15 C9 4.4937 -0.4513 -0.2870 C.2 1 noname -0.0298 16 C10 6.9175 -0.6543 0.1581 C.2 1 noname -0.0502 17 C11 -2.1559 0.7722 2.2090 C.2 1 noname 0.0053 18 C12 8.3203 -0.4114 -0.1881 C.3 1 noname 0.0229 19 C13 -2.1919 -0.1218 1.0959 C.2 1 noname -0.0128 20 C14 5.8482 -0.1751 -0.6689 C.2 1 noname -0.0521 21 C15 4.2600 -1.1652 0.9352 C.2 1 noname -0.0600 22 C16 6.6305 -1.3892 1.3459 C.2 1 noname -0.0765 23 C17 2.4580 -2.3269 -2.5125 C.2 1 noname -0.0430 24 C18 0.8164 -2.5038 -0.6582 C.2 1 noname -0.0430 25 C19 5.2994 -1.6505 1.7659 C.2 1 noname -0.0609 26 C20 -3.3512 0.9245 3.0603 C.2 1 noname 0.0102 27 C21 2.1422 -3.6630 -2.9357 C.2 1 noname -0.0556 28 C22 0.4475 -3.8151 -1.0798 C.2 1 noname -0.0556 29 C23 10.0115 -0.7677 -1.8352 C.3 1 noname -0.0133 30 C24 8.3668 -2.4502 -1.4295 C.3 1 noname -0.0133 31 C25 1.1163 -4.3646 -2.2121 C.2 1 noname -0.0591 32 H1 1.4463 2.9371 1.9434 H 1 noname 0.1374 33 H2 3.6580 -0.1766 -2.0122 H 1 noname 0.1342 34 H3 -1.1884 -0.8021 -0.6103 H 1 noname 0.0629 35 H4 -0.9589 2.2534 3.1809 H 1 noname 0.0647 36 H5 8.5028 0.6623 -0.2329 H 1 noname 0.0480 37 H6 8.9641 -0.8581 0.5696 H 1 noname 0.0480 38 H7 6.0483 0.3549 -1.5171 H 1 noname 0.0642 39 H8 -3.0211 -0.6952 0.9407 H 1 noname 0.0630 40 H9 3.2951 -1.3319 1.2208 H 1 noname 0.0639 41 H10 7.4048 -1.7377 1.9110 H 1 noname 0.0626 42 H11 3.1662 -1.7970 -3.0205 H 1 noname 0.0629 43 H12 0.3775 -2.1152 0.1765 H 1 noname 0.0629 44 H13 5.1013 -2.1634 2.6250 H 1 noname 0.0623 45 H14 2.6276 -4.0979 -3.7204 H 1 noname 0.0622 46 H15 -0.2723 -4.3433 -0.5866 H 1 noname 0.0622 47 H16 10.2287 -1.2141 -2.8056 H 1 noname 0.0394 48 H17 10.1940 0.3059 -1.8800 H 1 noname 0.0394 49 H18 10.6553 -1.2144 -1.0775 H 1 noname 0.0394 50 H19 8.5841 -2.8965 -2.4000 H 1 noname 0.0394 51 H20 7.3232 -2.6308 -1.1720 H 1 noname 0.0394 52 H21 9.0107 -2.8968 -0.6719 H 1 noname 0.0394 53 H22 0.8549 -5.2999 -2.5241 H 1 noname 0.0622 54 H23 -2.5954 2.4149 4.1755 H 1 noname 0.1274 55 H24 -4.1545 1.9472 4.5916 H 1 noname 0.1274 @BOND 1 1 11 2 2 2 26 2 3 3 9 1 4 3 11 1 5 3 32 1 6 4 10 1 7 4 15 1 8 4 33 1 9 5 18 1 10 5 29 1 11 5 30 1 12 6 26 1 13 6 54 1 14 6 55 1 15 7 8 1 16 7 10 2 17 7 11 1 18 8 9 2 19 8 12 1 20 9 14 1 21 10 13 1 22 12 19 2 23 12 34 1 24 13 23 2 25 13 24 1 26 14 17 2 27 14 35 1 28 15 20 1 29 15 21 2 30 16 18 1 31 16 20 2 32 16 22 1 33 17 19 1 34 17 26 1 35 18 36 1 36 18 37 1 37 19 39 1 38 20 38 1 39 21 25 1 40 21 40 1 41 22 25 2 42 22 41 1 43 23 27 1 44 23 42 1 45 24 28 2 46 24 43 1 47 25 44 1 48 27 31 2 49 27 45 1 50 28 31 1 51 28 46 1 52 29 47 1 53 29 48 1 54 29 49 1 55 30 50 1 56 30 51 1 57 30 52 1 58 31 53 1 @SUBSTRUCTURE 1 noname 1