@MOLECULE 71721540 60 62 1 SMALL USER_CHARGES @ATOM 1 F1 7.6776 1.0094 -0.8587 F 1 noname -0.1584 2 O1 7.0922 5.7586 -0.8092 O.2 1 noname -0.2744 3 N1 5.2028 5.1821 -1.7056 N.3 1 noname -0.0583 4 N2 6.6816 3.5982 -0.4657 N.3 1 noname -0.1247 5 N3 0.3229 3.6279 0.6390 N.2 1 noname -0.2163 6 N4 -1.9140 2.9458 0.9230 N.2 1 noname -0.1953 7 N5 -2.4625 0.6565 0.8440 N.2 1 noname -0.2267 8 N6 -4.1126 2.2920 1.2044 N.3 1 noname -0.0703 9 C1 3.0863 3.8915 -4.5092 C.3 1 noname -0.0370 10 C2 4.1907 4.7070 -3.8339 C.3 1 noname -0.0352 11 C3 3.0943 4.1697 -6.0137 C.3 1 noname -0.0601 12 C4 3.3308 2.4011 -4.2648 C.3 1 noname -0.0601 13 C5 1.7292 4.2883 -3.9245 C.3 1 noname -0.0601 14 C6 4.1826 4.4289 -2.3294 C.3 1 noname 0.0045 15 C7 6.2911 4.8155 -0.9737 C.2 1 noname 0.0398 16 C8 3.6123 1.6073 0.1233 C.2 1 noname -0.0411 17 C9 5.9204 2.4906 -0.2581 C.2 1 noname 0.0232 18 C10 2.1931 2.0466 0.3198 C.2 1 noname -0.0063 19 C11 4.1794 0.2947 -0.1909 C.2 1 noname -0.0265 20 C12 4.6144 2.6040 0.2524 C.2 1 noname -0.0053 21 C13 6.4245 1.2142 -0.5291 C.2 1 noname 0.0465 22 C14 1.6433 3.3891 0.4727 C.2 1 noname 0.0231 23 C15 5.5681 0.1133 -0.4606 C.2 1 noname -0.0029 24 C16 1.1742 1.0653 0.3606 C.2 1 noname -0.0097 25 C17 -0.1840 1.3199 0.5481 C.2 1 noname -0.0043 26 C18 3.4945 -1.0137 -0.2802 C.3 1 noname 0.0039 27 C19 -0.6069 2.6523 0.6967 C.2 1 noname 0.0495 28 C20 2.2279 4.7404 0.4776 C.3 1 noname 0.0370 29 C21 -1.1691 0.3169 0.6195 C.2 1 noname 0.0291 30 C22 -2.8379 1.9569 0.9962 C.2 1 noname 0.0977 31 C23 -4.3689 2.3272 2.5905 C.3 1 noname -0.0086 32 H1 4.0165 5.7688 -4.0080 H 1 noname 0.0285 33 H2 5.1575 4.4243 -4.2504 H 1 noname 0.0285 34 H3 2.3075 3.5888 -6.4948 H 1 noname 0.0236 35 H4 2.9201 5.2315 -6.1878 H 1 noname 0.0236 36 H5 4.0611 3.8870 -6.4303 H 1 noname 0.0236 37 H6 2.5439 1.8202 -4.7459 H 1 noname 0.0236 38 H7 3.3250 2.2029 -3.1930 H 1 noname 0.0236 39 H8 4.2975 2.1184 -4.6814 H 1 noname 0.0236 40 H9 0.9424 3.7074 -4.4056 H 1 noname 0.0236 41 H10 1.5550 5.3502 -4.0986 H 1 noname 0.0236 42 H11 1.7235 4.0902 -2.8526 H 1 noname 0.0236 43 H12 3.2159 4.7115 -1.9128 H 1 noname 0.0433 44 H13 4.3568 3.3670 -2.1553 H 1 noname 0.0433 45 H14 5.1104 6.1408 -1.8204 H 1 noname 0.1323 46 H15 7.6263 3.5306 -0.2524 H 1 noname 0.1386 47 H16 4.4181 3.4780 0.6928 H 1 noname 0.0647 48 H17 5.9980 -0.8056 -0.6813 H 1 noname 0.0656 49 H18 1.3709 0.0957 0.2553 H 1 noname 0.0637 50 H19 3.6179 -1.4207 -1.2838 H 1 noname 0.0280 51 H20 2.4331 -0.8833 -0.0690 H 1 noname 0.0280 52 H21 3.9278 -1.7009 0.4464 H 1 noname 0.0280 53 H22 1.8018 5.3235 -0.3388 H 1 noname 0.0296 54 H23 2.0069 5.2285 1.4268 H 1 noname 0.0296 55 H24 3.3079 4.6695 0.3483 H 1 noname 0.0296 56 H25 -0.9238 -0.6740 0.5194 H 1 noname 0.0848 57 H26 -4.6919 1.6367 0.7850 H 1 noname 0.1308 58 H27 -5.4102 2.6010 2.7605 H 1 noname 0.0396 59 H28 -4.1768 1.3443 3.0206 H 1 noname 0.0396 60 H29 -3.7180 3.0636 3.0618 H 1 noname 0.0396 @BOND 1 1 21 1 2 2 15 2 3 3 14 1 4 3 15 1 5 3 45 1 6 4 15 1 7 4 17 1 8 4 46 1 9 5 22 1 10 5 27 2 11 6 27 1 12 6 30 2 13 7 29 2 14 7 30 1 15 8 30 1 16 8 31 1 17 8 57 1 18 9 10 1 19 9 11 1 20 9 12 1 21 9 13 1 22 10 14 1 23 10 32 1 24 10 33 1 25 11 34 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 43 1 35 14 44 1 36 16 18 1 37 16 19 1 38 16 20 2 39 17 20 1 40 17 21 2 41 18 22 2 42 18 24 1 43 19 23 2 44 19 26 1 45 20 47 1 46 21 23 1 47 22 28 1 48 23 48 1 49 24 25 2 50 24 49 1 51 25 27 1 52 25 29 1 53 26 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 31 58 1 61 31 59 1 62 31 60 1 @SUBSTRUCTURE 1 noname 1