# Name: # Creating user name: nhuang # Creation time: Wed Mar 23 13:54:38 2005 # Modifying user name: nhuang # Modification time: Wed Mar 23 14:02:53 2005 @MOLECULE **** 34 34 1 0 2 SMALL GASTEIGER INVALID_CHARGES @ATOM 1 H1 3.6221 -0.3458 15.5436 H 1 <1> 0.0000 2 H2 5.1565 -0.0504 14.6474 H 1 <1> 0.0000 3 H3 5.6099 -3.7634 17.5787 H 1 <1> 0.0000 4 H4 3.8912 -5.2405 17.1862 H 1 <1> 0.0000 5 H5 5.0008 -5.8654 15.9122 H 1 <1> 0.0000 6 H6 2.6756 -2.2172 15.7302 H 1 <1> 0.0000 7 H7 3.7069 -2.1717 14.2539 H 1 <1> 0.0000 8 H8 10.5846 -3.3507 15.1657 H 1 <1> 0.0000 9 H9 8.9329 -2.7885 14.7612 H 1 <1> 0.0000 10 H10 9.5642 -2.6126 16.4392 H 1 <1> 0.0000 11 H11 10.1365 -5.5941 14.3192 H 1 <1> 0.0000 12 H12 8.7894 -6.5843 14.9615 H 1 <1> 0.0000 13 H13 8.4497 -5.1903 13.8724 H 1 <1> 0.0000 14 H14 10.9220 -5.2454 16.6741 H 1 <1> 0.0000 15 C15 4.7050 -0.1800 15.6420 C.3 1 <1> 0.1495 16 H15 9.8313 -4.5094 17.8893 H 1 <1> 0.0000 17 C17 5.3390 -1.3860 16.3300 C.2 1 <1> 0.2473 18 C18 5.3730 -3.8190 16.5060 C.3 1 <1> 0.1120 19 C19 4.4270 -4.9930 16.2580 C.3 1 <1> 0.0224 20 C20 3.5440 -2.6640 15.2240 C.3 1 <1> 0.0619 21 C21 6.6530 -3.9790 15.7410 C.2 1 <1> 0.2348 22 C22 9.0130 -4.6390 15.8920 C.3 1 <1> 0.0262 23 C23 9.5560 -3.2490 15.5420 C.3 1 <1> -0.0442 24 C24 9.0970 -5.5670 14.6780 C.3 1 <1> -0.0442 25 C25 9.8800 -5.1830 17.0210 C.3 1 <1> -0.0442 26 H16 9.5368 -6.1883 17.3065 H 1 <1> 0.0000 27 H17 7.4334 -4.9979 17.2860 H 1 <1> 0.0000 28 H18 4.5604 1.6955 16.0127 H 1 <1> 0.0000 29 N4 4.7420 -2.5650 16.0640 N.am 1 <1> -0.2777 30 N5 7.6370 -4.5750 16.4030 N.am 1 <1> -0.3090 31 O2 4.9490 0.9340 16.4270 O.3 1 <1> -0.3807 32 O4 6.3240 -1.2340 17.0450 O.2 1 <1> -0.2727 33 O5 6.7460 -3.5740 14.5880 O.2 1 <1> -0.2737 34 S2 3.2630 -4.4400 14.9730 S.3 1 <1> -0.1393 @BOND 1 15 1 1 2 15 2 1 3 18 3 1 4 19 4 1 5 19 5 1 6 20 6 1 7 20 7 1 8 23 8 1 9 23 9 1 10 23 10 1 11 24 11 1 12 24 12 1 13 24 13 1 14 25 14 1 15 25 16 1 16 25 26 1 17 30 27 1 18 31 28 1 19 15 31 1 20 15 17 1 21 17 29 am 22 17 32 2 23 29 18 1 24 29 20 1 25 20 34 1 26 34 19 1 27 18 19 1 28 18 21 1 29 21 30 am 30 21 33 2 31 30 22 1 32 22 25 1 33 22 24 1 34 22 23 1 @SUBSTRUCTURE 1 **** 15 TEMP 0 **** **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15 0 17 18 19 \ 20 21 22 23 24 25 0 0 0 0 0 0 0 0 0 0 0 29 \ 30 0 31 0 32 33 0 0 34 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15 0 17 18 19 \ 20 21 22 23 24 25 0 0 0 0 0 0 0 0 0 0 0 29 \ 30 0 31 0 32 33 0 0 34 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0