@MOLECULE 50352626 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 7.1155 -1.6319 4.3034 S.3 1 noname -0.1597 2 C1 5.8861 -0.5810 3.6121 C.2 1 noname 0.1030 3 C2 7.6277 -0.6612 5.6771 C.2 1 noname 0.0622 4 N1 5.1725 -0.9585 2.4996 N.3 1 noname -0.1081 5 C3 5.9696 0.5975 4.4151 C.2 1 noname 0.0708 6 C4 6.8296 0.4813 5.5367 C.2 1 noname 0.0600 7 C5 4.0680 -0.1858 2.0466 C.2 1 noname 0.1411 8 C6 5.4392 1.8886 4.1419 C.2 1 noname 0.1171 9 C7 6.8767 1.4214 6.4217 C.1 1 noname 0.0768 10 O1 3.8715 0.9340 2.5662 O.2 1 noname -0.2699 11 C8 3.0978 -0.6658 0.9406 C.3 1 noname 0.0854 12 O2 5.3204 2.9230 5.0187 O.3 1 noname -0.3295 13 N2 5.2165 2.3518 2.8953 N.2 1 noname -0.1890 14 N3 6.9185 2.2568 7.2080 N.1 1 noname -0.1813 15 N4 2.2637 0.4682 0.6005 N.3 1 noname -0.1273 16 C9 5.0026 4.0181 4.2937 C.2 1 noname 0.0716 17 C10 4.9370 3.6553 2.9516 C.2 1 noname 0.0580 18 C11 2.6367 1.0231 -0.6053 C.2 1 noname 0.0948 19 C12 1.2024 1.0119 1.3532 C.2 1 noname -0.0085 20 O3 3.5843 0.5103 -1.2390 O.2 1 noname -0.2785 21 C13 1.9847 2.1503 -1.1475 C.2 1 noname 0.0471 22 C14 0.4983 2.1655 0.8102 C.2 1 noname -0.0081 23 C15 0.7498 0.4749 2.6118 C.2 1 noname -0.0219 24 C16 0.9100 2.7157 -0.4260 C.2 1 noname -0.0062 25 C17 -0.6199 2.7612 1.4689 C.2 1 noname -0.0096 26 C18 -0.3626 1.0715 3.2717 C.2 1 noname -0.0205 27 C19 -1.0333 2.1915 2.7035 C.2 1 noname -0.0070 28 C20 -2.1746 2.7695 3.4071 C.3 1 noname 0.4161 29 F1 -3.3268 2.1526 2.9930 F 1 noname -0.1661 30 F2 -2.0188 2.5881 4.7571 F 1 noname -0.1661 31 F3 -2.2499 4.1104 3.1318 F 1 noname -0.1661 32 H1 8.3383 -0.7543 6.4983 H 1 noname 0.0754 33 H2 5.4582 -1.7990 2.0178 H 1 noname 0.1379 34 H3 3.6795 -0.8963 0.0481 H 1 noname 0.0536 35 H4 2.4334 -1.4172 1.3673 H 1 noname 0.0536 36 H5 4.8310 5.0094 4.7132 H 1 noname 0.0918 37 H6 4.7063 4.2843 2.0919 H 1 noname 0.0861 38 H7 2.3032 2.5737 -2.1001 H 1 noname 0.0675 39 H8 1.2485 -0.3822 3.0645 H 1 noname 0.0639 40 H9 0.3925 3.5867 -0.8278 H 1 noname 0.0631 41 H10 -1.1395 3.6202 1.0443 H 1 noname 0.0635 42 H11 -0.7049 0.6657 4.2237 H 1 noname 0.0629 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 10 2 11 7 11 1 12 8 12 1 13 8 13 2 14 9 14 3 15 11 15 1 16 12 16 1 17 13 17 1 18 15 18 1 19 15 19 1 20 16 17 2 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 28 31 1 35 3 32 1 36 4 33 1 37 11 34 1 38 11 35 1 39 16 36 1 40 17 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1