@MOLECULE 178322 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.2927 0.8311 -4.5808 O.2 1 noname -0.2883 2 C1 6.0796 2.0497 -4.4016 C.2 1 noname 0.0387 3 N1 6.7003 3.1369 -5.1886 N.3 1 noname -0.0608 4 C2 5.1666 2.6061 -3.3672 C.2 1 noname 0.0433 5 C3 5.8950 3.4205 -6.3999 C.3 1 noname 0.0353 6 C4 7.8891 3.8083 -4.8366 C.3 1 noname 0.0034 7 C5 4.0223 3.3270 -3.8478 C.2 1 noname 0.1080 8 C6 5.3708 2.4272 -1.9528 C.2 1 noname 0.0748 9 C7 4.5906 4.1915 -6.0844 C.3 1 noname 0.0843 10 C8 7.5512 5.0239 -3.9711 C.3 1 noname -0.0519 11 O2 3.6841 3.4948 -5.1908 O.3 1 noname -0.2253 12 N2 3.1273 3.8032 -2.9378 N.2 1 noname -0.2059 13 N3 4.3697 2.9661 -1.1762 N.2 1 noname -0.2344 14 C9 6.4675 1.7219 -1.2546 C.2 1 noname -0.0310 15 C10 3.8652 4.5225 -7.3902 C.3 1 noname -0.0342 16 C11 5.0181 5.4619 -5.3469 C.3 1 noname -0.0342 17 C12 3.2576 3.6369 -1.5934 C.2 1 noname 0.1044 18 C13 6.4602 1.5262 0.1817 C.2 1 noname 0.0234 19 C14 7.6066 1.1749 -1.9465 C.2 1 noname -0.0135 20 N4 2.3230 4.0935 -0.6726 N.3 1 noname -0.0527 21 N5 7.4917 0.8364 0.7840 N.2 1 noname -0.2610 22 C15 8.6736 0.4621 -1.3144 C.2 1 noname -0.0285 23 C16 1.6571 5.3815 -0.9026 C.3 1 noname 0.0325 24 C17 2.0703 3.2953 0.5371 C.3 1 noname 0.0325 25 C18 8.5623 0.3125 0.0951 C.2 1 noname 0.0352 26 C19 1.1102 6.0266 0.4313 C.3 1 noname 0.0713 27 C20 1.4844 4.1520 1.7253 C.3 1 noname 0.0713 28 N6 9.5157 -0.3499 0.7643 N.3 1 noname -0.1180 29 O3 1.8879 5.5328 1.5517 O.3 1 noname -0.3721 30 C21 -0.3007 5.5235 0.7953 C.3 1 noname -0.0229 31 C22 -0.0502 4.2745 1.6681 C.3 1 noname -0.0229 32 H1 6.5137 4.0808 -7.0076 H 1 noname 0.0465 33 H2 5.6003 2.4437 -6.7837 H 1 noname 0.0465 34 H3 8.4496 3.1011 -4.2252 H 1 noname 0.0433 35 H4 8.3074 4.1666 -5.7772 H 1 noname 0.0433 36 H5 7.6267 4.7524 -2.9181 H 1 noname 0.0243 37 H6 8.2506 5.8310 -4.1893 H 1 noname 0.0243 38 H7 6.5357 5.3543 -4.1893 H 1 noname 0.0243 39 H8 3.5850 3.5977 -7.8947 H 1 noname 0.0260 40 H9 2.9689 5.1027 -7.1710 H 1 noname 0.0260 41 H10 4.5249 5.1027 -8.0353 H 1 noname 0.0260 42 H11 4.9616 5.2941 -4.2714 H 1 noname 0.0260 43 H12 6.0421 5.7145 -5.6219 H 1 noname 0.0260 44 H13 4.3552 6.2823 -5.6219 H 1 noname 0.0260 45 H14 5.6633 1.9053 0.8214 H 1 noname 0.0847 46 H15 7.6654 1.3102 -3.0264 H 1 noname 0.0631 47 H16 9.5186 0.0583 -1.8720 H 1 noname 0.0656 48 H17 2.4414 6.0352 -1.2842 H 1 noname 0.0462 49 H18 0.7962 5.1413 -1.5265 H 1 noname 0.0462 50 H19 1.3018 2.5809 0.2420 H 1 noname 0.0462 51 H20 3.0538 2.9413 0.8460 H 1 noname 0.0462 52 H21 1.1671 7.1106 0.3318 H 1 noname 0.0616 53 H22 1.8440 3.7252 2.6616 H 1 noname 0.0616 54 H23 9.3759 -1.3178 1.0166 H 1 noname 0.1257 55 H24 10.3740 0.1189 1.0166 H 1 noname 0.1257 56 H25 -0.7732 6.2800 1.4218 H 1 noname 0.0294 57 H26 -0.7859 5.1969 -0.1245 H 1 noname 0.0294 58 H27 -0.4344 3.4076 1.1307 H 1 noname 0.0294 59 H28 -0.4053 4.4928 2.6753 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 30 31 1 36 5 32 1 37 5 33 1 38 6 34 1 39 6 35 1 40 10 36 1 41 10 37 1 42 10 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 16 44 1 49 18 45 1 50 19 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1