@MOLECULE DB07200 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 1.7525 0.9220 2.6845 S.3 1 noname -0.2196 2 C1 2.4574 1.0449 1.0731 C.2 1 noname 0.0224 3 C2 2.8911 1.9601 3.5501 C.2 1 noname 0.0112 4 C3 3.6166 1.7955 1.2719 C.2 1 noname -0.0189 5 C4 1.9018 0.8334 -0.2621 C.3 1 noname 0.0651 6 C5 3.8459 2.2815 2.5732 C.2 1 noname -0.0258 7 N1 0.6065 1.4739 -0.4813 N.3 1 noname -0.0505 8 C6 1.7879 -0.5433 -0.9194 C.3 1 noname 0.0681 9 C7 -0.2116 2.0736 0.3943 C.2 1 noname 0.0205 10 C8 0.4525 1.2788 -1.9173 C.3 1 noname 0.1158 11 C9 0.8910 -1.3853 -0.1331 C.2 1 noname 0.1374 12 C10 1.0753 -0.1005 -2.2121 C.3 1 noname -0.0104 13 O1 -0.2374 1.6957 1.5855 O.2 1 noname -0.2935 14 C11 -1.0316 3.1158 -0.0221 C.2 1 noname -0.0083 15 C12 -0.9675 1.2540 -2.2555 C.2 1 noname 0.1458 16 C13 1.2515 2.3548 -2.6553 C.3 1 noname -0.0222 17 O2 1.3102 -2.4543 0.3608 O.2 1 noname -0.2541 18 O3 -0.3910 -1.0093 0.0605 O.3 1 noname -0.2175 19 C14 -1.8803 3.7378 0.8862 C.2 1 noname -0.0073 20 C15 -1.0030 3.5360 -1.3467 C.2 1 noname -0.0073 21 O4 -1.3245 1.0962 -3.4430 O.2 1 noname -0.2481 22 O5 -1.8951 1.4015 -1.2858 O.3 1 noname -0.2128 23 C16 1.0969 2.1595 -4.1649 C.3 1 noname -0.0448 24 C17 -2.7003 4.7801 0.4698 C.2 1 noname -0.0118 25 C18 -1.8230 4.5783 -1.7631 C.2 1 noname -0.0118 26 C19 1.8959 3.2355 -4.9029 C.3 1 noname -0.0627 27 C20 1.6210 0.7764 -4.5565 C.3 1 noname -0.0627 28 C21 -2.6717 5.2003 -0.8548 C.2 1 noname 0.0059 29 C22 -3.5330 6.2951 -1.2922 C.3 1 noname 0.4161 30 F1 -4.7339 5.7894 -1.7184 F 1 noname -0.1661 31 F2 -3.7448 7.1557 -0.2462 F 1 noname -0.1661 32 F3 -2.9290 6.9681 -2.3227 F 1 noname -0.1661 33 H1 2.9920 2.3535 4.5616 H 1 noname 0.0739 34 H2 4.3078 1.9923 0.4523 H 1 noname 0.0634 35 H3 2.7460 1.3525 -0.7159 H 1 noname 0.0540 36 H4 4.7242 2.8805 2.8139 H 1 noname 0.0631 37 H5 2.6972 -1.1374 -1.0111 H 1 noname 0.0430 38 H6 1.8414 0.0434 -2.9740 H 1 noname 0.0300 39 H7 0.2560 -0.7976 -2.3880 H 1 noname 0.0300 40 H8 0.7893 3.3118 -2.4129 H 1 noname 0.0294 41 H9 2.3021 2.1823 -2.4217 H 1 noname 0.0294 42 H10 -0.5703 -0.9567 1.0021 H 1 noname 0.2213 43 H11 -1.9028 3.4083 1.9249 H 1 noname 0.0630 44 H12 -0.3375 3.0483 -2.0590 H 1 noname 0.0630 45 H13 -2.1833 0.5368 -0.9844 H 1 noname 0.2213 46 H14 0.0440 2.2390 -4.4356 H 1 noname 0.0298 47 H15 -3.3658 5.2679 1.1820 H 1 noname 0.0629 48 H16 -1.8005 4.9078 -2.8019 H 1 noname 0.0629 49 H17 2.3811 3.8890 -4.1780 H 1 noname 0.0233 50 H18 2.6524 2.7614 -5.5283 H 1 noname 0.0233 51 H19 1.2233 3.8226 -5.5283 H 1 noname 0.0233 52 H20 1.8387 0.2020 -3.6561 H 1 noname 0.0233 53 H21 0.8667 0.2556 -5.1462 H 1 noname 0.0233 54 H22 2.5311 0.8864 -5.1462 H 1 noname 0.0233 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 5 2 1 5 3 6 2 6 4 6 1 7 5 7 1 8 5 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 10 16 1 17 10 12 1 18 11 17 2 19 11 18 1 20 14 19 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 19 24 1 26 20 25 2 27 23 26 1 28 23 27 1 29 24 28 2 30 25 28 1 31 28 29 1 32 29 30 1 33 29 31 1 34 29 32 1 35 3 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 12 38 1 41 12 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 @SUBSTRUCTURE 1 noname 1