@MOLECULE 50092783 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.3095 0.6066 -1.7492 O.2 1 noname -0.2675 2 C1 1.6043 0.8951 -0.7583 C.2 1 noname 0.1491 3 N1 1.5767 0.0393 0.4255 N.3 1 noname -0.0924 4 C2 0.7317 2.1679 -0.7418 C.3 1 noname 0.0760 5 C3 1.0927 0.5009 1.6309 C.2 1 noname 0.0580 6 C4 2.0811 -1.3053 0.3604 C.3 1 noname 0.0239 7 N2 0.3211 2.5112 0.5802 N.3 1 noname -0.0862 8 N3 1.1713 -0.1721 2.8184 N.2 1 noname -0.2077 9 C5 0.4927 1.7754 1.7019 C.2 1 noname 0.0755 10 C6 0.9028 -2.2890 0.0485 C.3 1 noname -0.0341 11 C7 3.3889 -1.4973 -0.5057 C.3 1 noname -0.0341 12 C8 0.7679 0.3153 4.0278 C.2 1 noname 0.0187 13 N4 0.0822 2.3006 2.8870 N.2 1 noname -0.2381 14 C9 1.4023 -3.7510 -0.0330 C.3 1 noname -0.0252 15 C10 3.8231 -2.9715 -0.6226 C.3 1 noname -0.0252 16 C11 0.9478 -0.4913 5.1928 C.2 1 noname 0.0065 17 C12 0.2029 1.6267 4.0534 C.2 1 noname 0.0315 18 C13 2.6085 -3.8552 -1.0173 C.3 1 noname 0.0573 19 C14 0.8664 -1.9146 5.1159 C.2 1 noname 0.0259 20 C15 1.2136 0.0898 6.4809 C.2 1 noname -0.0113 21 O2 3.0878 -5.1790 -1.0534 O.3 1 noname -0.3813 22 N5 1.0234 -2.6359 6.2734 N.2 1 noname -0.2322 23 C16 1.3687 -0.6595 7.6734 C.2 1 noname -0.0041 24 C17 2.0517 -6.0458 -1.4909 C.3 1 noname 0.0359 25 C18 1.2580 -2.0607 7.5077 C.2 1 noname 0.0243 26 C19 1.3959 -2.9247 8.6765 C.3 1 noname 0.1010 27 O3 0.2033 -3.6746 8.8541 O.3 1 noname -0.3840 28 C20 2.5728 -3.8800 8.4686 C.3 1 noname -0.0306 29 C21 1.6486 -2.0668 9.9179 C.3 1 noname -0.0306 30 H1 1.3553 3.0012 -1.0654 H 1 noname 0.0529 31 H2 -0.1938 1.9419 -1.2714 H 1 noname 0.0529 32 H3 2.4257 -1.4602 1.3829 H 1 noname 0.0477 33 H4 -0.1521 3.3885 0.7430 H 1 noname 0.1303 34 H5 0.2262 -2.2461 0.9020 H 1 noname 0.0284 35 H6 0.5402 -2.0357 -0.9478 H 1 noname 0.0284 36 H7 3.1370 -1.1857 -1.5194 H 1 noname 0.0284 37 H8 4.1934 -0.9977 0.0339 H 1 noname 0.0284 38 H9 1.7818 -4.0035 0.9571 H 1 noname 0.0293 39 H10 0.5894 -4.3314 -0.4694 H 1 noname 0.0293 40 H11 4.5308 -3.0215 -1.4501 H 1 noname 0.0293 41 H12 4.1289 -3.2846 0.3757 H 1 noname 0.0293 42 H13 -0.1375 2.1149 4.9665 H 1 noname 0.0863 43 H14 2.2462 -3.6056 -2.0146 H 1 noname 0.0602 44 H15 0.6860 -2.4460 4.1815 H 1 noname 0.0846 45 H16 1.3038 1.1733 6.5588 H 1 noname 0.0630 46 H17 1.5581 -0.1950 8.6411 H 1 noname 0.0643 47 H18 1.5437 -6.4708 -0.6252 H 1 noname 0.0529 48 H19 1.3369 -5.4834 -2.0917 H 1 noname 0.0529 49 H20 2.4790 -6.8487 -2.0917 H 1 noname 0.0529 50 H21 0.0303 -3.7834 9.7921 H 1 noname 0.2113 51 H22 2.9608 -4.1949 9.4373 H 1 noname 0.0263 52 H23 2.2372 -4.7538 7.9101 H 1 noname 0.0263 53 H24 3.3590 -3.3718 7.9101 H 1 noname 0.0263 54 H25 1.8235 -2.7140 10.7774 H 1 noname 0.0263 55 H26 2.5232 -1.4377 9.7529 H 1 noname 0.0263 56 H27 0.7790 -1.4377 10.1079 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 17 1 19 18 14 1 20 15 18 1 21 16 19 2 22 16 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 26 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 7 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1