@MOLECULE 76961117 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8541 -2.4024 2.2859 O.2 1 noname -0.2909 2 O2 1.2958 3.8626 -1.1889 O.3 1 noname -0.2774 3 N1 -0.6165 -2.0331 -0.5431 N.3 1 noname -0.2887 4 N2 0.4005 -0.5442 2.3629 N.3 1 noname -0.0838 5 C1 -0.9740 -0.9877 0.4143 C.3 1 noname 0.1092 6 C2 -1.1199 -1.6737 -1.8678 C.3 1 noname -0.0007 7 C3 -1.2101 -3.3017 -0.1238 C.3 1 noname -0.0007 8 C4 -0.7457 -2.7678 -2.8698 C.3 1 noname -0.0406 9 C5 -2.7325 -3.1590 -0.0694 C.3 1 noname -0.0406 10 C6 -0.3812 0.2791 -0.0045 C.2 1 noname -0.0550 11 C7 -1.2726 -2.3917 -4.2561 C.3 1 noname -0.0549 12 C8 -3.3537 -4.4866 0.3694 C.3 1 noname -0.0549 13 C9 -0.4713 -1.3466 1.7371 C.2 1 noname 0.0435 14 C10 0.9986 0.3938 -0.1272 C.2 1 noname -0.0403 15 C11 -1.1966 1.3705 -0.2804 C.2 1 noname -0.0403 16 C12 -4.8761 -4.3440 0.4238 C.3 1 noname -0.0653 17 C13 -0.8984 -3.4858 -5.2580 C.3 1 noname -0.0653 18 C14 1.5630 1.5999 -0.5258 C.2 1 noname -0.0276 19 C15 -0.6322 2.5765 -0.6791 C.2 1 noname -0.0276 20 C16 0.7476 2.6913 -0.8018 C.2 1 noname 0.0003 21 C17 1.5698 4.6580 -0.0450 C.3 1 noname 0.0423 22 H1 -2.0586 -0.8861 0.4530 H 1 noname 0.0616 23 H2 -2.2045 -1.5721 -1.8291 H 1 noname 0.0430 24 H3 -0.6773 -0.7280 -2.1804 H 1 noname 0.0430 25 H4 -0.9435 -4.0811 -0.8376 H 1 noname 0.0430 26 H5 -0.8348 -3.5697 0.8638 H 1 noname 0.0430 27 H6 -1.1883 -3.7136 -2.5571 H 1 noname 0.0279 28 H7 0.3389 -2.8694 -2.9085 H 1 noname 0.0279 29 H8 -3.1078 -2.8911 -1.0570 H 1 noname 0.0279 30 H9 -2.9991 -2.3796 0.6444 H 1 noname 0.0279 31 H10 -2.3571 -2.2901 -4.2173 H 1 noname 0.0264 32 H11 -0.8300 -1.4459 -4.5687 H 1 noname 0.0264 33 H12 -3.0871 -5.2660 -0.3444 H 1 noname 0.0264 34 H13 -2.9784 -4.7546 1.3570 H 1 noname 0.0264 35 H14 1.5970 -0.4070 0.0754 H 1 noname 0.0627 36 H15 -2.2091 1.2863 -0.1904 H 1 noname 0.0627 37 H16 -1.2737 -3.2178 -6.2456 H 1 noname 0.0230 38 H17 -1.3410 -4.4315 -4.9454 H 1 noname 0.0230 39 H18 0.1862 -3.5874 -5.2968 H 1 noname 0.0230 40 H19 -5.3187 -5.2897 0.7364 H 1 noname 0.0230 41 H20 -5.2515 -4.0760 -0.5638 H 1 noname 0.0230 42 H21 -5.1427 -3.5645 1.1376 H 1 noname 0.0230 43 H22 2.5755 1.6841 -0.6158 H 1 noname 0.0650 44 H23 -1.2305 3.3774 -0.8816 H 1 noname 0.0650 45 H24 0.6976 0.2751 1.9371 H 1 noname 0.1272 46 H25 0.7346 -0.7826 3.2418 H 1 noname 0.1272 47 H26 2.0124 5.6038 -0.3576 H 1 noname 0.0535 48 H27 0.6422 4.8515 0.4937 H 1 noname 0.0535 49 H28 2.2651 4.1294 0.6070 H 1 noname 0.0535 @BOND 1 1 13 2 2 2 20 1 3 2 21 1 4 5 3 1 5 3 6 1 6 3 7 1 7 4 13 1 8 4 45 1 9 4 46 1 10 5 10 1 11 5 13 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 11 1 20 8 27 1 21 8 28 1 22 9 12 1 23 9 29 1 24 9 30 1 25 10 14 2 26 10 15 1 27 11 17 1 28 11 31 1 29 11 32 1 30 12 16 1 31 12 33 1 32 12 34 1 33 14 18 1 34 14 35 1 35 15 19 2 36 15 36 1 37 16 40 1 38 16 41 1 39 16 42 1 40 17 37 1 41 17 38 1 42 17 39 1 43 18 20 2 44 18 43 1 45 19 20 1 46 19 44 1 47 21 47 1 48 21 48 1 49 21 49 1 @SUBSTRUCTURE 1 noname 1