# Name: # Creating user name: nhuang # Creation time: Mon Feb 20 15:43:40 2006 # Modifying user name: nhuang # Modification time: Mon Feb 20 15:46:20 2006 @MOLECULE **** 38 39 1 0 1 SMALL GASTEIGER INVALID_CHARGES @ATOM 1 H1 24.0560 0.4757 53.3706 H 1 <1> 0.0000 2 H2 22.1416 1.1672 52.0004 H 1 <1> 0.0000 3 H3 21.5681 1.4324 50.4515 H 1 <1> 0.0000 4 H4 20.4791 0.5018 49.3592 H 1 <1> 0.0000 5 H5 20.1359 3.4893 49.9600 H 1 <1> 0.0000 6 H6 21.0388 2.8483 48.5392 H 1 <1> 0.0000 7 C6 23.4100 -0.2170 53.9080 C.2 1 <1> 0.1219 8 C7 22.0370 -0.3090 53.5720 C.2 1 <1> 0.0398 9 C8 21.5010 0.4760 52.5460 C.2 1 <1> -0.0169 10 C9 20.1430 0.3760 52.2180 C.2 1 <1> 0.1069 11 O1 19.5890 1.2200 51.1200 O.3 1 <1> -0.3398 12 C10 20.5500 1.3620 50.0410 C.3 1 <1> 0.0776 13 C11 20.2350 2.6450 49.2620 C.3 1 <1> 0.0711 14 O2 18.9900 2.4850 48.5430 O.3 1 <1> -0.3807 15 C12 17.7120 2.6180 49.3990 C.3 1 <1> 0.0365 16 C13 19.3010 -0.5350 52.9230 C.2 1 <1> 0.1082 17 O3 17.8280 -0.6790 52.5970 O.3 1 <1> -0.3398 18 C14 17.2270 0.6010 52.2200 C.3 1 <1> 0.0776 19 C15 15.7030 0.4940 52.0660 C.3 1 <1> 0.0711 20 O4 15.1080 0.1670 53.3350 O.3 1 <1> -0.3807 21 C16 13.8430 -0.6950 53.2210 C.3 1 <1> 0.0365 22 C17 19.8450 -1.3180 53.9420 C.2 1 <1> -0.0030 23 C18 21.1990 -1.2220 54.2640 C.2 1 <1> 0.0783 24 N2 21.7470 -2.0390 55.3190 N.2 1 <1> -0.2352 25 C19 23.1170 -1.9340 55.6420 C.2 1 <1> 0.1184 26 N3 23.9430 -1.0230 54.9400 N.2 1 <1> -0.2232 27 H7 16.8324 2.4793 48.7532 H 1 <1> 0.0000 28 H8 17.7047 1.8479 50.1844 H 1 <1> 0.0000 29 H9 17.6679 3.6184 49.8542 H 1 <1> 0.0000 30 H10 17.4435 1.3464 52.9994 H 1 <1> 0.0000 31 H11 17.6486 0.9301 51.2588 H 1 <1> 0.0000 32 H12 15.2958 1.4556 51.7205 H 1 <1> 0.0000 33 H13 15.4570 -0.2986 51.3441 H 1 <1> 0.0000 34 H14 13.4553 -0.8973 54.2303 H 1 <1> 0.0000 35 H15 13.0752 -0.1598 52.6430 H 1 <1> 0.0000 36 H16 14.0829 -1.6503 52.7314 H 1 <1> 0.0000 37 H17 19.2073 -2.0097 54.4904 H 1 <1> 0.0000 38 H18 23.5390 -2.5540 56.4316 H 1 <1> 0.0000 @BOND 1 7 1 1 2 9 2 1 3 12 3 1 4 12 4 1 5 13 5 1 6 13 6 1 7 15 27 1 8 15 28 1 9 7 26 1 10 7 8 2 11 8 23 1 12 8 9 1 13 9 10 2 14 10 16 1 15 10 11 1 16 11 12 1 17 12 13 1 18 13 14 1 19 14 15 1 20 22 16 2 21 16 17 1 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 23 22 1 27 23 24 2 28 25 24 1 29 26 25 2 30 15 29 1 31 18 30 1 32 18 31 1 33 19 32 1 34 19 33 1 35 21 34 1 36 21 35 1 37 21 36 1 38 22 37 1 39 25 38 1 @SUBSTRUCTURE 1 **** 7 TEMP 0 **** **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 29 0 0 0 0 0 0 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 0 0 0