@MOLECULE 50327907 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.2359 -2.2399 -2.1355 O.2 1 noname -0.2616 2 C1 2.3494 -0.9951 -2.1327 C.2 1 noname 0.1352 3 N1 2.0773 -0.2915 -0.9876 N.3 1 noname -0.0855 4 C2 2.7589 -0.3241 -3.3159 C.2 1 noname 0.0885 5 C3 2.1904 1.0756 -0.9829 C.2 1 noname 0.0839 6 C4 1.7932 -1.0163 0.2291 C.3 1 noname 0.0243 7 N2 2.8516 1.0467 -3.2584 N.2 1 noname -0.1872 8 C5 3.0801 -1.0246 -4.5273 C.2 1 noname -0.0039 9 N3 1.9618 1.7893 0.1641 N.2 1 noname -0.2176 10 C6 2.5864 1.7756 -2.1573 C.2 1 noname 0.0330 11 C7 0.7266 -2.1803 0.2085 C.3 1 noname -0.0341 12 C8 3.1403 -1.2530 0.9911 C.3 1 noname -0.0341 13 C9 3.4911 -0.2994 -5.6893 C.2 1 noname 0.0281 14 C10 3.0107 -2.4586 -4.6525 C.2 1 noname -0.0092 15 C11 2.0893 3.1347 0.2142 C.2 1 noname 0.0863 16 C12 2.7080 3.1728 -2.1190 C.2 1 noname 0.0560 17 C13 1.1130 -3.4110 1.0836 C.3 1 noname -0.0255 18 C14 3.6710 -2.6901 0.7660 C.3 1 noname -0.0255 19 N4 3.7825 -1.0027 -6.8261 N.2 1 noname -0.2540 20 C15 3.3106 -3.1901 -5.8248 C.2 1 noname -0.0243 21 N5 2.4529 3.7897 -0.9265 N.2 1 noname -0.2407 22 N6 1.8650 3.8059 1.3520 N.3 1 noname -0.0799 23 C16 3.0910 3.9357 -3.3034 C.3 1 noname 0.0478 24 C17 2.6260 -3.8177 1.0457 C.3 1 noname 0.0542 25 C18 3.7049 -2.3712 -6.9183 C.2 1 noname 0.0133 26 O2 2.9635 -4.4212 2.2858 O.3 1 noname -0.3930 27 C19 4.0402 -3.0093 -8.1880 C.3 1 noname 0.0331 28 H1 1.1781 -0.2803 0.7469 H 1 noname 0.0477 29 H2 -0.1754 -1.7703 0.6629 H 1 noname 0.0284 30 H3 0.7015 -2.5476 -0.8174 H 1 noname 0.0284 31 H4 3.8739 -0.5844 0.5406 H 1 noname 0.0284 32 H5 2.9136 -1.1761 2.0545 H 1 noname 0.0284 33 H6 3.5820 0.7866 -5.7084 H 1 noname 0.0846 34 H7 2.7044 -3.0413 -3.7838 H 1 noname 0.0630 35 H8 0.9172 -3.1071 2.1119 H 1 noname 0.0293 36 H9 0.5725 -4.2534 0.6520 H 1 noname 0.0293 37 H10 3.9000 -2.7531 -0.2978 H 1 noname 0.0293 38 H11 4.4623 -2.8276 1.5029 H 1 noname 0.0293 39 H12 3.2444 -4.2767 -5.8800 H 1 noname 0.0641 40 H13 2.6387 4.0589 1.9500 H 1 noname 0.1273 41 H14 0.9223 4.0589 1.6117 H 1 noname 0.1273 42 H15 3.3516 3.2494 -4.1091 H 1 noname 0.0296 43 H16 2.2569 4.5637 -3.6165 H 1 noname 0.0296 44 H17 3.9505 4.5637 -3.0689 H 1 noname 0.0296 45 H18 2.7297 -4.5577 0.2521 H 1 noname 0.0600 46 H19 2.9386 -5.3765 2.1940 H 1 noname 0.2104 47 H20 4.0089 -4.0924 -8.0697 H 1 noname 0.0295 48 H21 3.3204 -2.7059 -8.9483 H 1 noname 0.0295 49 H22 5.0414 -2.7059 -8.4939 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 2 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 2 21 15 21 2 22 15 22 1 23 16 23 1 24 16 21 1 25 24 17 1 26 18 24 1 27 19 25 2 28 20 25 1 29 24 26 1 30 25 27 1 31 6 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 20 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1