# Name: # Creating user name: ravichas # Creation time: Mon Oct 14 17:01:41 2002 # Modifying user name: ravichas # Modification time: Mon Oct 14 17:08:30 2002 @MOLECULE **** 16 17 1 0 3 SMALL USER_CHARGES INVALID_CHARGES @ATOM 1 C1 25.4363 18.3928 -2.0636 C.2 1 BTN300 21.5700 2 C10 26.7063 18.2298 -1.3066 C.3 1 BTN300 20.7700 3 C9 26.6003 17.0638 -0.2626 C.3 1 BTN300 20.0900 4 C8 27.8723 16.7888 0.4314 C.3 1 BTN300 19.2400 5 C7 28.0123 15.3748 0.9934 C.3 1 BTN300 18.3300 6 C2 27.3083 14.9028 2.2004 C.3 1 BTN300 17.7400 7 C6 26.6843 14.4368 4.6354 C.3 1 BTN300 17.0600 8 C4 27.8983 13.5518 2.6684 C.3 1 BTN300 17.6500 9 C5 27.5273 13.2738 4.1214 C.3 1 BTN300 17.4700 10 C3 29.8523 13.3738 3.9424 C.2 1 BTN300 17.9500 11 O1 25.0823 17.3148 -2.7366 O.3 1 BTN300 22.6700 12 O2 24.5323 19.1898 -1.7766 O.2 1 BTN300 21.6500 13 O3 31.0773 13.3708 4.1904 O.2 1 BTN300 17.9300 14 N1 28.8283 13.1858 4.7824 N.3 1 BTN300 17.7300 15 N2 29.3593 13.5798 2.7004 N.3 1 BTN300 17.9200 16 S1 27.2693 15.9198 3.7334 S.3 1 BTN300 16.5900 @BOND 1 1 12 2 2 1 11 1 3 1 2 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 16 1 9 6 8 1 10 8 15 1 11 8 9 1 12 9 7 1 13 9 14 1 14 14 10 1 15 10 13 2 16 10 15 1 17 7 16 1 @SUBSTRUCTURE 1 BTN300 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 LAB$A_USER STATIC ATOMS LABELGROUP SYSTEM 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16