# Name: # Creating user name: nhuang # Creation time: Mon Nov 22 16:49:15 2004 # Modifying user name: nhuang # Modification time: Mon Nov 22 16:51:43 2004 @MOLECULE **** 45 48 1 1 1 SMALL GASTEIGER @ATOM 1 C1 27.2350 5.6430 3.6890 C.3 1 R181001 -0.0202 2 C2 26.3790 6.8000 4.1780 C.3 1 R181001 0.0139 3 C3 24.9090 6.6560 3.8040 C.2 1 R181001 0.1567 4 C4 24.3230 5.3340 4.0140 C.2 1 R181001 -0.0158 5 C5 25.1000 4.1950 4.0800 C.2 1 R181001 -0.0406 6 C6 24.3980 2.8390 4.3190 C.3 1 R181001 -0.0268 7 C7 25.1970 1.6900 3.6930 C.3 1 R181001 -0.0419 8 C8 26.6510 1.6780 4.2960 C.3 1 R181001 -0.0116 9 C9 27.3700 3.0770 4.0300 C.2 1 R181001 -0.0408 10 C10 26.6160 4.2340 3.9340 C.2 1 R181001 -0.0402 11 C11 28.8660 3.0390 3.9150 C.2 1 R181001 -0.0613 12 C12 29.6070 1.9040 4.0200 C.2 1 R181001 -0.0748 13 C13 28.9550 0.5120 4.2370 C.3 1 R181001 0.0181 14 C14 27.4980 0.5600 3.6900 C.3 1 R181001 -0.0227 15 C15 26.9790 -0.8900 3.8890 C.3 1 R181001 -0.0462 16 C16 28.2870 -1.7240 3.7330 C.3 1 R181001 -0.0231 17 C17 29.4540 -0.7220 3.4370 C.3 1 R181001 0.0723 18 C18 28.9320 0.2450 5.8060 C.3 1 R181001 -0.0532 19 C27 29.5710 -0.4880 1.9310 C.3 1 R181001 -0.0353 20 O83 24.2520 7.5950 3.3650 O.2 1 R181001 -0.2927 21 O97 30.6660 -1.2820 3.9430 O.3 1 R181001 -0.3880 22 H1 28.2002 5.6979 4.2137 H 1 R181001 0.0317 23 H2 27.3878 5.7755 2.6078 H 1 R181001 0.0317 24 H3 26.4463 6.8549 5.2745 H 1 R181001 0.0348 25 H4 26.7527 7.7335 3.7321 H 1 R181001 0.0348 26 H5 23.2430 5.2448 4.1215 H 1 R181001 0.0655 27 H6 24.3124 2.6563 5.4003 H 1 R181001 0.0313 28 H7 23.3978 2.8586 3.8616 H 1 R181001 0.0313 29 H8 24.7096 0.7299 3.9179 H 1 R181001 0.0274 30 H9 25.2635 1.8308 2.6041 H 1 R181001 0.0274 31 H10 26.5830 1.5280 5.3836 H 1 R181001 0.0352 32 H11 29.3895 3.9771 3.7367 H 1 R181001 0.0618 33 H12 30.6915 1.9735 3.9497 H 1 R181001 0.0579 34 H13 27.5310 0.7475 2.6066 H 1 R181001 0.0316 35 H14 26.5436 -1.0315 4.8892 H 1 R181001 0.0269 36 H15 26.2454 -1.1679 3.1179 H 1 R181001 0.0269 37 H16 28.5034 -2.2715 4.6622 H 1 R181001 0.0293 38 H17 28.1914 -2.4302 2.8951 H 1 R181001 0.0293 39 H18 29.9663 0.2135 6.1791 H 1 R181001 0.0239 40 H19 28.3916 1.0557 6.3166 H 1 R181001 0.0239 41 H20 28.4463 -0.7195 6.0153 H 1 R181001 0.0239 42 H21 30.3939 0.2168 1.7410 H 1 R181001 0.0257 43 H22 29.7874 -1.4375 1.4196 H 1 R181001 0.0257 44 H23 28.6351 -0.0585 1.5443 H 1 R181001 0.0257 45 H24 30.5758 -1.4206 4.8785 H 1 R181001 0.2102 @BOND 1 1 10 1 2 1 2 1 3 2 3 1 4 3 20 2 5 3 4 1 6 4 5 2 7 5 10 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 14 1 12 8 9 1 13 9 11 1 14 9 10 2 15 11 12 2 16 12 13 1 17 13 18 1 18 13 17 1 19 13 14 1 20 14 15 1 21 15 16 1 22 16 17 1 23 17 21 1 24 17 19 1 25 1 22 1 26 1 23 1 27 2 24 1 28 2 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 11 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 21 45 1 @SUBSTRUCTURE 1 R181001 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 @NORMAL