@MOLECULE 50394838 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 4.2393 -4.0896 2.5612 S 1 noname -0.0336 2 O1 4.8883 -3.6766 3.9527 O.2 1 noname -0.1969 3 O2 4.8606 -5.4704 2.0757 O.2 1 noname -0.1969 4 C1 4.5681 -2.8641 1.3852 C.2 1 noname 0.0072 5 C2 2.4593 -4.2692 2.7591 C.3 1 noname 0.0505 6 C3 5.2486 -1.6750 1.8050 C.2 1 noname 0.0116 7 C4 4.1489 -3.0808 0.0337 C.2 1 noname 0.0116 8 C5 5.5165 -0.6625 0.8310 C.2 1 noname -0.0368 9 C6 4.4239 -2.0615 -0.9261 C.2 1 noname -0.0368 10 C7 5.1058 -0.8487 -0.5329 C.2 1 noname -0.0197 11 C8 5.4192 0.2685 -1.4779 C.3 1 noname 0.0451 12 C9 5.0623 0.0752 -2.9082 C.2 1 noname -0.0355 13 C10 3.7887 0.4248 -3.3892 C.2 1 noname 0.0094 14 C11 5.9218 -0.6058 -3.7898 C.2 1 noname -0.0043 15 N1 3.4293 0.0405 -4.6450 N.2 1 noname -0.2485 16 C12 5.5628 -1.0298 -5.1063 C.2 1 noname 0.0099 17 C13 4.2093 -0.6753 -5.5293 C.2 1 noname 0.0573 18 C14 6.6391 -1.7711 -5.7534 C.2 1 noname 0.0827 19 N2 3.3407 -0.8171 -6.6408 N.3 1 noname 0.0120 20 N3 6.4581 -2.2209 -7.0173 N.2 1 noname -0.2173 21 N4 7.8731 -2.0534 -5.1678 N.2 1 noname -0.2387 22 C15 3.1603 -1.2518 -7.9530 C.2 1 noname -0.0101 23 C16 7.4156 -2.9004 -7.7264 C.2 1 noname 0.0964 24 C17 8.8586 -2.7254 -5.8261 C.2 1 noname 0.0686 25 C18 1.9311 -1.0528 -8.6910 C.2 1 noname 0.0077 26 C19 4.1986 -1.9149 -8.6605 C.2 1 noname -0.0265 27 N5 8.5990 -3.1327 -7.1125 N.2 1 noname -0.2275 28 N6 7.1880 -3.3183 -8.9790 N.3 1 noname -0.0771 29 C20 10.1424 -3.0025 -5.1885 C.3 1 noname 0.0696 30 N7 1.8563 -1.5131 -9.9944 N.2 1 noname -0.2277 31 C21 4.1371 -2.3955 -9.9930 C.2 1 noname 0.0027 32 C22 2.8924 -2.1572 -10.6351 C.2 1 noname 0.0326 33 O3 2.7198 -2.5733 -11.9078 O.3 1 noname -0.2487 34 C23 2.2037 -3.8962 -11.9075 C.3 1 noname 0.0440 35 H1 2.2124 -4.2941 3.8204 H 1 noname 0.0430 36 H2 1.9545 -3.4256 2.2883 H 1 noname 0.0430 37 H3 2.1331 -5.1966 2.2883 H 1 noname 0.0430 38 H4 5.5558 -1.5436 2.8426 H 1 noname 0.0638 39 H5 3.6344 -3.9968 -0.2567 H 1 noname 0.0638 40 H6 6.0332 0.2502 1.1278 H 1 noname 0.0626 41 H7 4.1128 -2.2093 -1.9602 H 1 noname 0.0626 42 H8 4.8041 1.1047 -1.1457 H 1 noname 0.0366 43 H9 6.5058 0.3539 -1.4689 H 1 noname 0.0366 44 H10 3.0797 0.9941 -2.7882 H 1 noname 0.0842 45 H11 6.9286 -0.8184 -3.4304 H 1 noname 0.0635 46 H12 2.4431 -0.4350 -6.3791 H 1 noname 0.1358 47 H13 1.0601 -0.5554 -8.2645 H 1 noname 0.0857 48 H14 5.1366 -2.0706 -8.1274 H 1 noname 0.0641 49 H15 6.2416 -3.4758 -9.2947 H 1 noname 0.1273 50 H16 7.9628 -3.4758 -9.6075 H 1 noname 0.1273 51 H17 10.0232 -2.9768 -4.1053 H 1 noname 0.0312 52 H18 10.4935 -3.9888 -5.4920 H 1 noname 0.0312 53 H19 10.8690 -2.2489 -5.4920 H 1 noname 0.0312 54 H20 4.9707 -2.9019 -10.4795 H 1 noname 0.0667 55 H21 2.0718 -4.2344 -10.8797 H 1 noname 0.0535 56 H22 1.2425 -3.9113 -12.4212 H 1 noname 0.0535 57 H23 2.9008 -4.5582 -12.4212 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 11 42 1 46 11 43 1 47 13 44 1 48 14 45 1 49 19 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 34 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1