# Name: MOL6 # Creating user name: ekhart # Creation time: Fri May 31 09:36:14 1996 # Modifying user name: ekhart # Modification time: Fri May 31 09:45:48 1996 @MOLECULE MOL6 24 24 1 1 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 O1 0.2830 -3.1455 1.5195 O.3 1 RES1 0.0000 2 O2 2.1459 -0.9399 0.8149 O.3 1 RES1 0.0000 3 O3 1.6518 2.0620 0.2170 O.3 1 RES1 0.0000 4 O4 -2.3172 2.1158 -1.5979 O.3 1 RES1 0.0000 5 N1 -1.1268 -0.1996 -0.2026 N.3 1 RES1 0.0000 6 C1 -0.3639 -0.9312 0.8534 C.3 1 RES1 0.0000 7 C2 0.9662 -0.1610 0.9828 C.3 1 RES1 0.0000 8 C3 0.9180 0.8832 -0.1100 C.3 1 RES1 0.0000 9 C4 -0.5691 1.1610 -0.2743 C.3 1 RES1 0.0000 10 C5 -0.2533 -2.3856 0.4355 C.3 1 RES1 0.0000 11 C6 -0.9139 1.8417 -1.5629 C.3 1 RES1 0.0000 12 H1 0.8437 -3.7345 1.0719 H 1 RES1 0.0000 13 H2 2.2499 -1.3769 1.4601 H 1 RES1 0.0000 14 H3 2.2565 2.1769 -0.3128 H 1 RES1 0.0000 15 H4 -2.5360 2.5710 -2.3165 H 1 RES1 0.0000 16 H5 -2.0068 -0.2658 0.0107 H 1 RES1 0.0000 17 H6 -0.7736 -0.9602 1.7206 H 1 RES1 0.0000 18 H7 1.0298 0.1836 1.8780 H 1 RES1 0.0000 19 H8 1.3313 0.5771 -0.9212 H 1 RES1 0.0000 20 H9 -0.9127 1.7704 0.3813 H 1 RES1 0.0000 21 H10 0.3270 -2.4583 -0.3268 H 1 RES1 0.0000 22 H11 -1.1238 -2.7215 0.2065 H 1 RES1 0.0000 23 H12 -0.6809 1.2708 -2.2990 H 1 RES1 0.0000 24 H13 -0.4258 2.6656 -1.6293 H 1 RES1 0.0000 @BOND 1 10 1 1 2 1 12 1 3 7 2 1 4 2 13 1 5 8 3 1 6 3 14 1 7 11 4 1 8 4 15 1 9 5 6 1 10 5 9 1 11 5 16 1 12 6 7 1 13 6 10 1 14 6 17 1 15 7 8 1 16 7 18 1 17 8 9 1 18 8 19 1 19 9 11 1 20 9 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 @SUBSTRUCTURE 1 RES1 1 PERM 0 **** **** 0 ROOT @NORMAL @CRYSIN 5.946000 7.272000 17.483999 90.000000 90.000000 90.000000 19 1