@MOLECULE 50430348 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2659 6.7030 -0.0647 Cl 1 noname -0.0845 2 C1 4.7032 5.1141 -0.1346 C.2 1 noname -0.0121 3 C2 3.7064 4.6908 0.7368 C.2 1 noname -0.0240 4 C3 5.2363 4.2283 -1.0636 C.2 1 noname -0.0240 5 C4 3.2428 3.3817 0.6792 C.2 1 noname -0.0398 6 C5 4.7727 2.9191 -1.1213 C.2 1 noname -0.0398 7 C6 3.7760 2.4958 -0.2498 C.2 1 noname -0.0401 8 C7 3.2890 1.1208 -0.3103 C.3 1 noname 0.0928 9 N1 4.3564 0.2329 -0.0641 N.3 1 noname -0.0681 10 C8 2.7339 0.8589 -1.6351 C.2 1 noname -0.0045 11 C9 4.2999 -0.6108 0.9754 C.2 1 noname 0.0142 12 N2 1.4167 1.0883 -1.9036 N.2 1 noname -0.2161 13 N3 3.5191 0.3756 -2.6465 N.3 1 noname 0.0437 14 O1 3.3009 -0.6107 1.7268 O.2 1 noname -0.2955 15 C10 5.3520 -1.4860 1.2181 C.2 1 noname -0.0106 16 C11 0.9023 0.8810 -3.1522 C.2 1 noname 0.0444 17 C12 3.0635 0.1170 -3.9145 C.2 1 noname 0.0514 18 C13 5.2934 -2.3612 2.2964 C.2 1 noname -0.0154 19 C14 6.4629 -1.4861 0.3826 C.2 1 noname -0.0154 20 C15 1.7097 0.3698 -4.2298 C.2 1 noname 0.0336 21 C16 -0.4660 1.1931 -3.3287 C.2 1 noname -0.0002 22 O2 3.8391 -0.3381 -4.7828 O.2 1 noname -0.2887 23 C17 6.3456 -3.2364 2.5392 C.2 1 noname -0.0377 24 C18 7.5151 -2.3613 0.6253 C.2 1 noname -0.0377 25 C19 1.1191 0.0582 -5.4884 C.2 1 noname 0.0135 26 C20 -1.0332 0.8948 -4.5872 C.2 1 noname -0.0128 27 C21 7.4564 -3.2365 1.7036 C.2 1 noname -0.0318 28 C22 -0.2964 0.2621 -5.6428 C.2 1 noname -0.0207 29 C23 8.5616 -4.1558 1.9586 C.3 1 noname 0.0178 30 C24 -1.0668 -0.3696 -6.6872 C.2 1 noname 0.0099 31 N4 8.3281 -5.4091 1.2428 N.3 1 noname -0.3265 32 C25 -2.3249 -0.0232 -7.1956 C.2 1 noname 0.0275 33 C26 -0.8035 -1.5983 -7.3035 C.2 1 noname -0.0740 34 N5 -2.7447 -0.9991 -8.0233 N.2 1 noname -0.2990 35 N6 -1.8480 -1.9219 -8.0879 N.3 1 noname -0.0307 36 H1 3.2884 5.3855 1.4654 H 1 noname 0.0638 37 H2 6.0180 4.5602 -1.7470 H 1 noname 0.0638 38 H3 2.4612 3.0497 1.3626 H 1 noname 0.0626 39 H4 5.1908 2.2245 -1.8498 H 1 noname 0.0626 40 H5 2.5349 0.9507 0.4580 H 1 noname 0.0599 41 H6 5.1811 0.2005 -0.6462 H 1 noname 0.1324 42 H7 4.4929 0.1992 -2.4450 H 1 noname 0.1387 43 H8 4.4223 -2.3611 2.9516 H 1 noname 0.0630 44 H9 6.5089 -0.7998 -0.4630 H 1 noname 0.0630 45 H10 -1.0567 1.6432 -2.5308 H 1 noname 0.0645 46 H11 6.2996 -3.9227 3.3847 H 1 noname 0.0626 47 H12 8.3862 -2.3614 -0.0299 H 1 noname 0.0626 48 H13 1.7301 -0.3236 -6.3063 H 1 noname 0.0638 49 H14 -2.0772 1.1626 -4.7497 H 1 noname 0.0629 50 H15 9.4526 -3.7048 1.5218 H 1 noname 0.0476 51 H16 8.5356 -4.3911 3.0226 H 1 noname 0.0476 52 H17 7.3875 -5.6817 0.9956 H 1 noname 0.1187 53 H18 9.1073 -6.0022 0.9956 H 1 noname 0.1187 54 H19 -2.8969 0.8787 -6.9779 H 1 noname 0.0863 55 H20 0.0878 -2.2151 -7.1890 H 1 noname 0.0813 56 H21 -1.9465 -2.7527 -8.6538 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 15 18 2 19 15 19 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 20 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 30 33 2 37 32 34 2 38 33 35 1 39 34 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 6 39 1 44 8 40 1 45 9 41 1 46 13 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 29 50 1 55 29 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 33 55 1 60 35 56 1 @SUBSTRUCTURE 1 noname 1