# Name: MOL3 # Creating user name: ekhart # Creation time: Fri May 31 09:34:08 1996 # Modifying user name: ekhart # Modification time: Fri May 31 09:35:17 1996 @MOLECULE MOL3 23 23 1 1 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 6.8086 3.3254 3.9305 C.3 1 RES1 0.0000 2 C2 5.5637 2.6242 4.4377 C.3 1 RES1 0.0000 3 C3 5.6239 1.1329 4.1528 C.3 1 RES1 0.0000 4 C4 5.8916 0.8717 2.6754 C.3 1 RES1 0.0000 5 C5 7.1279 1.6247 2.1999 C.3 1 RES1 0.0000 6 C6 7.3709 1.4385 0.7140 C.3 1 RES1 0.0000 7 N1 6.9333 3.0586 2.4871 N.3 1 RES1 0.0000 8 H8 5.4671 2.7814 5.5221 H 1 RES1 0.0000 9 O2 4.3993 0.5456 4.5604 O.3 1 RES1 0.0000 10 O3 6.1033 -0.5317 2.4562 O.3 1 RES1 0.0000 11 O4 8.5675 2.1249 0.3435 O.3 1 RES1 0.0000 12 H1 4.7821 3.0244 3.9660 H 1 RES1 0.0000 13 H2 6.3872 0.7448 4.6592 H 1 RES1 0.0000 14 H3 5.0820 1.1607 2.1343 H 1 RES1 0.0000 15 H4 7.9471 1.2533 2.6854 H 1 RES1 0.0000 16 H5 7.5945 2.9984 4.4330 H 1 RES1 0.0000 17 H6 6.7860 4.3008 4.1135 H 1 RES1 0.0000 18 H7 7.4375 0.4205 0.5434 H 1 RES1 0.0000 19 H8 6.6140 1.8007 0.2177 H 1 RES1 0.0000 20 H9 7.5612 3.4810 2.2632 H 1 RES1 0.0000 21 H11 4.5262 -0.0509 4.8815 H 1 RES1 0.0000 22 H12 5.4379 -0.8198 2.1744 H 1 RES1 0.0000 23 H13 8.9330 1.7303 -0.1791 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 8 1 7 2 12 1 8 3 4 1 9 3 9 1 10 3 13 1 11 4 5 1 12 4 10 1 13 4 14 1 14 5 6 1 15 5 15 1 16 5 7 1 17 6 11 1 18 6 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @SUBSTRUCTURE 1 RES1 1 PERM 0 **** **** 0 ROOT @NORMAL @CRYSIN 10.751000 9.263000 7.719000 90.000000 90.000000 90.000000 19 1