@MOLECULE 72941656 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3512 -0.4652 -0.8975 Cl 1 noname -0.0809 2 N1 -2.1121 -1.4190 -0.2830 N.3 1 noname -0.2897 3 N2 -1.6429 -3.7286 -2.1331 N.3 1 noname -0.2965 4 C1 -1.8725 -1.1749 -1.7756 C.3 1 noname 0.0120 5 C2 -2.5292 -2.8156 0.0766 C.3 1 noname 0.0120 6 C3 -2.0065 -2.4138 -2.7304 C.3 1 noname 0.0115 7 C4 -1.6473 -3.8690 -0.6463 C.3 1 noname 0.0115 8 C5 -1.1827 -0.7602 0.7370 C.3 1 noname 0.0618 9 C6 -0.3499 -4.1623 -2.6597 C.3 1 noname 0.0235 10 C7 -0.7828 0.6490 0.3390 C.2 1 noname -0.0118 11 C8 -1.6210 -0.8586 2.2500 C.2 1 noname -0.0454 12 C9 -0.4350 -4.2941 -4.1113 C.2 1 noname -0.0507 13 C10 0.3970 0.8576 -0.4666 C.2 1 noname -0.0024 14 C11 -1.5995 1.7984 0.6850 C.2 1 noname -0.0406 15 C12 -0.8320 -0.2860 3.2408 C.2 1 noname -0.0510 16 C13 -2.7961 -1.5178 2.5916 C.2 1 noname -0.0510 17 C14 0.6785 -4.6971 -4.8391 C.2 1 noname -0.0582 18 C15 -1.6297 -4.0164 -4.7654 C.2 1 noname -0.0618 19 C16 0.7711 2.1684 -0.9062 C.2 1 noname -0.0249 20 C17 -1.2265 3.1124 0.2820 C.2 1 noname -0.0555 21 C18 -1.2181 -0.3727 4.5733 C.2 1 noname -0.0589 22 C19 -3.1822 -1.6045 3.9241 C.2 1 noname -0.0589 23 C20 0.5974 -4.8226 -6.2210 C.2 1 noname -0.0569 24 C21 -0.0456 3.2702 -0.5107 C.2 1 noname -0.0509 25 C22 -2.3932 -1.0319 4.9149 C.2 1 noname -0.0612 26 C23 -1.7108 -4.1419 -6.1474 C.2 1 noname -0.0614 27 C24 -0.5972 -4.5450 -6.8752 C.2 1 noname -0.0663 28 C25 1.7670 -5.2460 -6.9855 C.3 1 noname -0.0020 29 H1 -3.5732 -2.9653 -0.1988 H 1 noname 0.0444 30 H2 -2.4476 -2.9655 1.1531 H 1 noname 0.0444 31 H3 -2.5277 -0.3761 -2.1229 H 1 noname 0.0444 32 H4 -0.8644 -0.7658 -1.8425 H 1 noname 0.0444 33 H5 -1.9831 -4.8704 -0.3769 H 1 noname 0.0444 34 H6 -0.6173 -3.7270 -0.3190 H 1 noname 0.0444 35 H7 -3.0221 -2.4616 -3.1233 H 1 noname 0.0444 36 H8 -1.3672 -2.2298 -3.5939 H 1 noname 0.0444 37 H9 -0.2856 -1.3878 0.7331 H 1 noname 0.0570 38 H10 -0.0838 -5.1246 -2.2225 H 1 noname 0.0481 39 H11 0.4117 -3.4249 -2.4059 H 1 noname 0.0481 40 H12 -2.4540 1.6626 1.2252 H 1 noname 0.0626 41 H13 0.0302 0.1977 2.9901 H 1 noname 0.0626 42 H14 -3.3751 -1.9380 1.8645 H 1 noname 0.0626 43 H15 1.5551 -4.9008 -4.3591 H 1 noname 0.0628 44 H16 -2.4468 -3.7207 -4.2314 H 1 noname 0.0626 45 H17 1.5983 2.3106 -1.4858 H 1 noname 0.0638 46 H18 -1.7870 3.9208 0.5516 H 1 noname 0.0622 47 H19 -0.6392 0.0474 5.3004 H 1 noname 0.0622 48 H20 -4.0445 -2.0883 4.1748 H 1 noname 0.0622 49 H21 0.2237 4.2089 -0.8053 H 1 noname 0.0623 50 H22 -2.6765 -1.0955 5.8927 H 1 noname 0.0622 51 H23 -2.5874 -3.9382 -6.6274 H 1 noname 0.0622 52 H24 -0.6567 -4.6371 -7.8893 H 1 noname 0.0625 53 H25 2.0826 -6.2337 -6.6495 H 1 noname 0.0279 54 H26 1.5135 -5.2864 -8.0448 H 1 noname 0.0279 55 H27 2.5780 -4.5339 -6.8329 H 1 noname 0.0279 @BOND 1 1 13 1 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 4 31 1 10 4 32 1 11 5 7 1 12 5 29 1 13 5 30 1 14 6 35 1 15 6 36 1 16 7 33 1 17 7 34 1 18 8 10 1 19 8 11 1 20 8 37 1 21 9 12 1 22 9 38 1 23 9 39 1 24 10 13 1 25 10 14 2 26 11 15 2 27 11 16 1 28 12 17 1 29 12 18 2 30 13 19 2 31 14 20 1 32 14 40 1 33 15 21 1 34 15 41 1 35 16 22 2 36 16 42 1 37 17 23 2 38 17 43 1 39 18 26 1 40 18 44 1 41 19 24 1 42 19 45 1 43 20 24 2 44 20 46 1 45 21 25 2 46 21 47 1 47 22 25 1 48 22 48 1 49 23 27 1 50 23 28 1 51 24 49 1 52 25 50 1 53 26 27 2 54 26 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @SUBSTRUCTURE 1 noname 1