# Name: # Creating user name: nhuang # Creation time: Sun Mar 26 18:23:07 2006 # Modifying user name: nhuang # Modification time: Sun Mar 26 18:24:48 2006 @MOLECULE **** 34 36 1 0 1 SMALL GASTEIGER INVALID_CHARGES @ATOM 1 C1 -17.3110 28.7690 59.4250 C.3 1 VDN201 -0.0411 2 C2 -18.4240 27.7500 59.5520 C.3 1 VDN201 0.0514 3 O3 -19.4990 28.3170 60.2890 O.3 1 VDN201 -0.3443 4 C4 -20.6790 27.6470 60.5320 C.ar 1 VDN201 0.0867 5 C5 -20.8720 26.3220 60.1320 C.ar 1 VDN201 -0.0320 6 C6 -22.0880 25.7000 60.4070 C.ar 1 VDN201 -0.0693 7 C7 -23.1120 26.3870 61.0750 C.ar 1 VDN201 -0.0630 8 C8 -22.9030 27.7070 61.4740 C.ar 1 VDN201 -0.0587 9 C9 -21.7100 28.3360 61.1660 C.ar 1 VDN201 0.0498 10 H1 -16.4823 28.3249 58.8541 H 1 VDN201 0.0000 11 H2 -17.6764 29.6592 58.8921 H 1 VDN201 0.0000 12 H3 -16.9465 29.0528 60.4233 H 1 VDN201 0.0000 13 H4 -18.7868 27.4665 58.5531 H 1 VDN201 0.0000 14 H5 -18.0569 26.8601 60.0842 H 1 VDN201 0.0000 15 H6 -20.0855 25.7849 59.6143 H 1 VDN201 0.0000 16 H7 -22.2446 24.6720 60.1007 H 1 VDN201 0.0000 17 H8 -24.0570 25.8968 61.2793 H 1 VDN201 0.0000 18 H9 -23.6722 28.2378 62.0232 H 1 VDN201 0.0000 19 H10 -20.8156 30.4324 59.7133 H 1 VDN201 0.0000 20 H11 -22.9044 31.5439 65.0707 H 1 VDN201 0.0000 21 C21 -21.3890 29.7160 61.6140 C.2 1 VDN201 0.2028 22 N22 -21.0380 30.7260 60.6430 N.am 1 VDN201 -0.2561 23 C23 -20.9950 32.0290 60.9210 C.2 1 VDN201 0.3186 24 C24 -21.5360 32.3970 62.2430 C.ar 1 VDN201 0.3242 25 N25 -21.9910 31.5330 63.1240 N.ar 1 VDN201 -0.0209 26 N26 -22.0380 30.1810 62.8070 N.2 1 VDN201 0.0268 27 O27 -20.5730 32.8270 60.0980 O.2 1 VDN201 -0.2631 28 C28 -21.7100 33.6360 62.8500 C.ar 1 VDN201 0.1235 29 N29 -22.2670 33.3890 64.0670 N.ar 1 VDN201 -0.1867 30 C30 -22.4610 32.0570 64.2250 C.ar 1 VDN201 0.3124 31 C31 -21.3840 35.0070 62.3250 C.3 1 VDN201 -0.0155 32 H12 -21.6587 35.7554 63.0830 H 1 VDN201 0.0000 33 H13 -20.3060 35.0837 62.1202 H 1 VDN201 0.0000 34 H14 -21.9553 35.2022 61.4055 H 1 VDN201 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 1 10 1 9 7 8 ar 10 8 9 ar 11 9 21 1 12 21 26 2 13 21 22 am 14 22 23 am 15 23 27 2 16 23 24 1 17 24 28 ar 18 24 25 ar 19 25 30 ar 20 25 26 1 21 1 11 1 22 30 29 ar 23 29 28 ar 24 28 31 1 25 1 12 1 26 2 13 1 27 2 14 1 28 5 15 1 29 6 16 1 30 7 17 1 31 8 18 1 32 22 19 1 33 30 20 1 34 31 32 1 35 31 33 1 36 31 34 1 @SUBSTRUCTURE 1 VDN201 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 34 1 2 3 4 5 6 7 8 9 0 0 0 0 0 0 0 0 0 0 \ 0 21 22 23 24 25 26 27 28 29 30 31 0 0 0