# Name: MOL4 # Creating user name: ekhart # Creation time: Fri May 31 09:29:10 1996 # Modifying user name: ekhart # Modification time: Fri May 31 09:30:42 1996 @MOLECULE MOL4 28 29 1 1 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 3.8972 2.5815 -1.6885 C.3 1 RES1 0.0000 2 C2 3.3572 1.9400 -0.4240 C.3 1 RES1 0.0000 3 C3 1.8627 2.1754 -0.2753 C.3 1 RES1 0.0000 4 C4 1.4688 3.6325 -0.4880 C.3 1 RES1 0.0000 5 C5 2.0986 4.2061 -1.7343 C.3 1 RES1 0.0000 6 C6 1.9630 5.7098 -1.9908 C.3 1 RES1 0.0000 7 C7 3.1841 6.0089 -2.8802 C.3 1 RES1 0.0000 8 C8 4.0803 4.7716 -2.8193 C.3 1 RES1 0.0000 9 N1 3.5490 4.0026 -1.6816 N.3 1 RES1 0.0000 10 O1 3.6213 0.5344 -0.4541 O.3 1 RES1 0.0000 11 O2 1.4304 1.8052 1.0286 O.3 1 RES1 0.0000 12 O3 0.0467 3.6978 -0.6272 O.3 1 RES1 0.0000 13 O4 1.9875 6.4101 -0.7495 O.3 1 RES1 0.0000 14 H1 3.8074 2.3127 0.4027 H 1 RES1 0.0000 15 H2 1.3950 1.6491 -0.9559 H 1 RES1 0.0000 16 H3 1.7627 4.1408 0.2264 H 1 RES1 0.0000 17 H4 1.6950 3.6888 -2.5766 H 1 RES1 0.0000 18 H5 1.0226 5.8659 -2.4744 H 1 RES1 0.0000 19 H6 3.5338 2.1509 -2.4919 H 1 RES1 0.0000 20 H7 4.8988 2.5268 -1.7355 H 1 RES1 0.0000 21 H8 2.8940 6.2140 -3.7646 H 1 RES1 0.0000 22 H9 3.5445 6.7909 -2.5559 H 1 RES1 0.0000 23 H10 4.0998 4.2503 -3.6310 H 1 RES1 0.0000 24 H11 4.9579 5.0487 -2.5954 H 1 RES1 0.0000 25 H12 4.0851 0.4176 0.1894 H 1 RES1 0.0000 26 H13 0.9260 1.1294 1.0380 H 1 RES1 0.0000 27 H14 -0.3884 3.1634 -0.1273 H 1 RES1 0.0000 28 H15 2.4795 7.1276 -0.7840 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 9 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 10 1 7 2 14 1 8 3 4 1 9 3 11 1 10 3 15 1 11 4 5 1 12 4 12 1 13 4 16 1 14 5 6 1 15 5 17 1 16 5 9 1 17 6 7 1 18 6 13 1 19 6 18 1 20 7 8 1 21 7 21 1 22 7 22 1 23 8 9 1 24 8 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 @SUBSTRUCTURE 1 RES1 1 PERM 0 **** **** 0 ROOT @NORMAL @CRYSIN 8.788000 8.172000 6.507000 90.000000 105.440002 90.000000 4 1