# Name: MOL7 # Creating user name: ekhart # Creation time: Fri May 31 09:36:13 1996 # Modifying user name: ekhart # Modification time: Fri May 31 09:41:17 1996 @MOLECULE MOL7 28 29 1 1 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C9 -0.5355 2.3658 1.0239 C.3 1 RES2 0.0000 2 C10 0.8327 2.0068 1.5840 C.3 1 RES2 0.0000 3 C11 0.9071 0.5006 1.3447 C.3 1 RES2 0.0000 4 N2 -0.4656 0.0095 1.6386 N.3 1 RES2 0.0000 5 C12 -0.7236 -0.4359 3.0274 C.3 1 RES2 0.0000 6 C13 -2.2025 -0.1524 3.1874 C.3 1 RES2 0.0000 7 C14 -2.2969 1.2461 2.5985 C.3 1 RES2 0.0000 8 C15 -1.4094 1.1413 1.3504 C.3 1 RES2 0.0000 9 C16 1.9519 -0.1193 2.2911 C.3 1 RES2 0.0000 10 O5 -1.0296 3.5347 1.6832 O.3 1 RES2 0.0000 11 O6 1.8462 2.6940 0.8454 O.3 1 RES2 0.0000 12 O7 -3.6575 1.5325 2.2643 O.3 1 RES2 0.0000 13 O8 3.1846 -0.2994 1.5890 O.3 1 RES2 0.0000 14 H16 -0.4888 2.5477 -0.0600 H 1 RES2 0.0000 15 H17 0.9185 2.2625 2.6505 H 1 RES2 0.0000 16 H18 1.1609 0.2514 0.3038 H 1 RES2 0.0000 17 H19 -0.5342 -1.5165 3.1076 H 1 RES2 0.0000 18 H20 -0.0824 0.1033 3.7402 H 1 RES2 0.0000 19 H21 -2.4623 -0.1499 4.2563 H 1 RES2 0.0000 20 H22 -2.8272 -0.8879 2.6594 H 1 RES2 0.0000 21 H23 -1.9145 2.0222 3.2778 H 1 RES2 0.0000 22 H24 -2.0426 0.9004 0.4838 H 1 RES2 0.0000 23 H25 1.5811 -1.0950 2.6381 H 1 RES2 0.0000 24 H26 2.1767 0.5179 3.1591 H 1 RES2 0.0000 25 H27 -1.4040 4.1265 1.0413 H 1 RES2 0.0000 26 H28 2.6308 2.7669 1.3760 H 1 RES2 0.0000 27 H29 -4.2152 1.3327 3.0070 H 1 RES2 0.0000 28 H30 3.5680 0.5487 1.3987 H 1 RES2 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 10 1 4 1 14 1 5 2 3 1 6 2 11 1 7 2 15 1 8 3 4 1 9 3 9 1 10 3 16 1 11 4 5 1 12 4 8 1 13 5 6 1 14 5 17 1 15 5 18 1 16 6 7 1 17 6 19 1 18 6 20 1 19 7 8 1 20 7 12 1 21 7 21 1 22 8 22 1 23 9 13 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 @SUBSTRUCTURE 1 RES2 1 PERM 0 **** **** 0 ROOT @NORMAL @CRYSIN 7.652000 10.635000 11.094000 90.000000 92.800003 90.000000 4 1