# Name: # Creating user name: nhuang # Creation time: Sun Mar 26 16:59:29 2006 # Modifying user name: nhuang # Modification time: Sun Mar 26 17:02:36 2006 @MOLECULE **** 67 70 1 0 1 SMALL GASTEIGER @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 S10 -24.5130 25.6830 61.4210 S.o2 1 VDN201 -0.1795 11 O11 -25.6280 26.5010 61.0510 O.2 1 VDN201 -0.3660 12 O12 -24.5590 24.4480 60.7000 O.2 1 VDN201 -0.3660 13 C13 -23.9260 24.9690 67.8530 C.3 1 VDN201 -0.0245 14 N14 -24.6520 25.3890 62.9190 N.3 1 VDN201 -0.6564 15 C15 -23.5890 24.5300 63.4650 C.3 1 VDN201 -0.1075 16 C16 -23.7010 24.3520 64.9680 C.3 1 VDN201 -0.0511 17 N17 -23.9540 25.6730 65.5070 N.4 1 VDN201 0.2326 18 C18 -25.3030 26.1390 65.2360 C.3 1 VDN201 -0.0511 19 C19 -25.4770 26.3040 63.7200 C.3 1 VDN201 -0.1075 20 C20 -23.3800 25.9480 66.8200 C.3 1 VDN201 -0.0349 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 C32 -23.0180 31.3240 65.4100 C.3 1 VDN201 0.0548 33 C33 -21.8600 30.6260 66.1240 C.3 1 VDN201 -0.0446 34 C34 -22.4100 29.8920 67.3240 C.3 1 VDN201 -0.0647 35 H1 -16.4823 28.3249 58.8541 H 1 VDN201 0.0252 36 H2 -17.6764 29.6592 58.8921 H 1 VDN201 0.0252 37 H3 -16.9465 29.0528 60.4233 H 1 VDN201 0.0252 38 H4 -18.7868 27.4665 58.5531 H 1 VDN201 0.0562 39 H5 -18.0569 26.8601 60.0842 H 1 VDN201 0.0562 40 H6 -20.0855 25.7849 59.6143 H 1 VDN201 0.0643 41 H7 -22.2446 24.6720 60.1007 H 1 VDN201 0.0607 42 H8 -23.6722 28.2378 62.0232 H 1 VDN201 0.0614 43 H9 -23.4797 25.1959 68.8324 H 1 VDN201 0.0281 44 H10 -25.0189 25.0707 67.9253 H 1 VDN201 0.0281 45 H11 -23.6631 23.9392 67.5695 H 1 VDN201 0.0281 46 H12 -23.6537 23.5366 62.9971 H 1 VDN201 0.0079 47 H13 -22.6116 24.9846 63.2462 H 1 VDN201 0.0079 48 H14 -24.5363 23.6817 65.2188 H 1 VDN201 0.0797 49 H15 -22.7633 23.9542 65.3832 H 1 VDN201 0.0797 50 H16 -26.0349 25.4045 65.6031 H 1 VDN201 0.0797 51 H17 -25.4698 27.1106 65.7239 H 1 VDN201 0.0797 52 H18 -25.2068 27.3387 63.4626 H 1 VDN201 0.0079 53 H19 -26.5357 26.1228 63.4828 H 1 VDN201 0.0079 54 H20 -22.2864 25.8386 66.7750 H 1 VDN201 0.0812 55 H21 -23.6422 26.9701 67.1307 H 1 VDN201 0.0812 56 H22 -20.8156 30.4324 59.7133 H 1 VDN201 0.1569 57 H23 -21.6587 35.7554 63.0830 H 1 VDN201 0.0295 58 H24 -20.3060 35.0837 62.1202 H 1 VDN201 0.0295 59 H25 -21.9553 35.2022 61.4055 H 1 VDN201 0.0295 60 H26 -23.4968 32.0317 66.1027 H 1 VDN201 0.0390 61 H27 -23.7477 30.5698 65.0805 H 1 VDN201 0.0390 62 H28 -21.3806 29.9030 65.4478 H 1 VDN201 0.0268 63 H29 -21.1227 31.3688 66.4626 H 1 VDN201 0.0268 64 H30 -21.5833 29.3863 67.8444 H 1 VDN201 0.0230 65 H31 -22.8851 30.6046 68.0142 H 1 VDN201 0.0230 66 H32 -23.1430 29.1388 66.9995 H 1 VDN201 0.0230 67 H33 -23.4079 26.2727 64.9085 H 1 VDN201 0.2032 @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 7 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 30 32 1 22 30 29 ar 23 29 28 ar 24 28 31 1 25 32 33 1 26 33 34 1 27 10 14 un 28 10 12 2 29 10 11 2 30 14 19 1 31 14 15 1 32 15 16 1 33 16 17 1 34 17 20 1 35 17 18 1 36 18 19 1 37 20 13 1 38 1 35 1 39 1 36 1 40 1 37 1 41 2 38 1 42 2 39 1 43 5 40 1 44 6 41 1 45 8 42 1 46 13 43 1 47 13 44 1 48 13 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 18 50 1 54 18 51 1 55 19 52 1 56 19 53 1 57 20 54 1 58 20 55 1 59 22 56 1 60 31 57 1 61 31 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 17 67 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 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34