@MOLECULE CIE 42 43 1 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 Cl1 59.0730 51.6490 45.1370 Cl 1 RES1 0.0000 2 C2 59.2929 55.3250 49.4149 C.3 1 RES1 0.0000 3 O3 58.0349 55.0730 48.8789 O.3 1 RES1 0.0000 4 C4 57.7209 54.2310 47.8489 C.ar 1 RES1 0.0000 5 C5 58.7830 53.3900 47.0959 C.ar 1 RES1 0.0000 6 C6 58.1739 52.5600 46.0090 C.ar 1 RES1 0.0000 7 N7 56.7620 52.5840 45.7400 N.ar 1 RES1 0.0000 8 C8 55.9320 53.4059 46.5189 C.ar 1 RES1 0.0000 9 N9 56.4069 54.1869 47.5260 N.ar 1 RES1 0.0000 10 C10 51.7760 57.2849 45.9799 C.ar 1 RES1 0.0000 11 C11 51.0919 56.4209 46.9960 C.ar 1 RES1 0.0000 12 C12 50.4690 57.0150 48.2250 C.ar 1 RES1 0.0000 13 C13 50.5270 58.4769 48.4519 C.ar 1 RES1 0.0000 14 C14 51.2019 59.3870 47.4699 C.ar 1 RES1 0.0000 15 C15 51.8239 58.7929 46.2340 C.ar 1 RES1 0.0000 16 C16 52.3870 56.7250 44.7800 C.2 1 RES1 0.0000 17 O17 51.6409 56.2650 43.8320 O.2 1 RES1 0.0000 18 O18 53.8040 56.7169 44.7370 O.3 1 RES1 0.0000 19 C19 54.5919 56.2659 43.7770 C.3 1 RES1 0.0000 20 C20 56.0589 56.4209 44.0840 C.3 1 RES1 0.0000 21 O21 50.7740 54.0979 48.2640 O.2 1 RES1 0.0000 22 O22 49.8239 54.2340 45.8639 O.2 1 RES1 0.0000 23 S23 50.9680 54.7040 46.8599 S.o2 1 RES1 0.0000 24 N24 52.3549 53.9260 46.2610 N.am 1 RES1 0.0000 25 C25 53.5859 54.0940 46.8049 C.2 1 RES1 0.0000 26 O26 53.7340 54.8789 47.7999 O.2 1 RES1 0.0000 27 N27 54.5970 53.4110 46.2220 N.am 1 RES1 0.0000 28 H28 59.9438 55.7293 48.6397 H 1 RES1 0.0000 29 H29 59.7172 54.3969 49.7980 H 1 RES1 0.0000 30 H30 59.2039 56.0463 50.2273 H 1 RES1 0.0000 31 H31 59.8377 53.4013 47.3280 H 1 RES1 0.0000 32 H32 49.9781 56.3760 48.9441 H 1 RES1 0.0000 33 H33 50.0755 58.8948 49.3397 H 1 RES1 0.0000 34 H34 51.2414 60.4517 47.6463 H 1 RES1 0.0000 35 H35 52.3099 59.4393 45.5180 H 1 RES1 0.0000 36 H36 54.3899 56.8721 42.8938 H 1 RES1 0.0000 37 H37 54.3694 55.2159 43.5875 H 1 RES1 0.0000 38 H38 56.3005 55.8684 44.9920 H 1 RES1 0.0000 39 H39 56.2904 57.4763 44.2284 H 1 RES1 0.0000 40 H40 56.6472 56.0303 43.2536 H 1 RES1 0.0000 41 H41 52.2584 53.3116 45.4651 H 1 RES1 0.0000 42 H42 54.3257 52.8157 45.4524 H 1 RES1 0.0000 @BOND 1 1 6 1 2 2 3 1 3 2 28 1 4 2 29 1 5 2 30 1 6 3 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 31 1 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 8 27 1 15 10 11 ar 16 10 15 ar 17 10 16 1 18 11 12 ar 19 11 23 1 20 12 13 ar 21 12 32 1 22 13 14 ar 23 13 33 1 24 14 15 ar 25 14 34 1 26 15 35 1 27 16 17 2 28 16 18 1 29 18 19 1 30 19 20 1 31 19 36 1 32 19 37 1 33 20 38 1 34 20 39 1 35 20 40 1 36 21 23 2 37 22 23 2 38 23 24 1 39 24 25 1 40 24 41 1 41 25 26 2 42 25 27 1 43 27 42 1 @SUBSTRUCTURE 1 RES1 1 @CRYSIN