# Name: # Creating user name: nhuang # Creation time: Tue Dec 7 15:16:23 2004 # Modifying user name: nhuang # Modification time: Tue Dec 7 15:22:18 2004 @MOLECULE **** 70 74 1 0 1 SMALL GASTEIGER @ATOM 1 N 14.6300 -6.6230 12.2970 N.3 1 Q570200 -0.2789 2 CA 15.1750 -5.2870 12.7430 C.3 1 Q570200 0.0555 3 CB 14.0590 -4.2800 13.1630 C.3 1 Q570200 -0.0067 4 CG 13.0210 -3.9940 12.0720 C.ar 1 Q570200 -0.0454 5 CD1 11.7640 -4.6810 12.1280 C.ar 1 Q570200 -0.0561 6 CD2 13.2850 -3.0650 11.0120 C.ar 1 Q570200 -0.0561 7 CE1 10.7800 -4.4500 11.1480 C.ar 1 Q570200 -0.0314 8 CE2 12.3040 -2.8260 10.0230 C.ar 1 Q570200 -0.0314 9 CZ 11.0160 -3.5280 10.0790 C.ar 1 Q570200 0.0762 10 OH 9.9370 -3.3850 9.1550 O.3 1 Q570200 -0.3443 11 C1A 15.2240 -7.7670 11.6100 C.ar 1 Q570200 0.0271 12 C1F 14.3950 -8.8860 11.1480 C.ar 1 Q570200 0.0400 13 C1E 15.0700 -9.9720 10.4770 C.ar 1 Q570200 -0.0494 14 C1D 16.4700 -9.9630 10.2740 C.ar 1 Q570200 -0.0610 15 C1C 17.2490 -8.8820 10.7250 C.ar 1 Q570200 -0.0602 16 C1B 16.6460 -7.8050 11.3780 C.ar 1 Q570200 -0.0432 17 C1H 11.8910 -10.1700 10.9450 C.ar 1 Q570200 0.0223 18 C1I 10.5890 -9.8870 10.3830 C.ar 1 Q570200 -0.0509 19 C1J 9.7040 -10.9480 10.0350 C.ar 1 Q570200 -0.0611 20 C1K 10.1070 -12.3000 10.2430 C.ar 1 Q570200 -0.0617 21 C1L 11.3870 -12.5880 10.7970 C.ar 1 Q570200 -0.0611 22 C1M 12.2690 -11.5350 11.1440 C.ar 1 Q570200 -0.0509 23 C1G 12.8220 -9.0230 11.3070 C.2 1 Q570200 0.1946 24 O1G 12.2120 -8.0260 11.7450 O.2 1 Q570200 -0.2866 25 O3F 8.6790 -6.3110 5.5150 O.3 1 Q570200 -0.2932 26 C3G 9.4630 -5.6750 4.5590 C.2 1 Q570200 0.1803 27 N3H 9.6210 -4.3510 5.0320 N.2 1 Q570200 -0.2253 28 C3C 8.9300 -4.2570 6.2210 C.2 1 Q570200 0.0723 29 C3D 8.3000 -5.5050 6.5670 C.2 1 Q570200 0.0805 30 C3E 7.4350 -5.8570 7.7840 C.3 1 Q570200 -0.0157 31 C3I 9.9910 -6.1960 3.3780 C.ar 1 Q570200 0.0245 32 C3N 10.7850 -5.4040 2.4690 C.ar 1 Q570200 -0.0506 33 C3M 11.2940 -5.9840 1.2780 C.ar 1 Q570200 -0.0611 34 C3L 11.0230 -7.3440 0.9760 C.ar 1 Q570200 -0.0617 35 C3K 10.2440 -8.1370 1.8620 C.ar 1 Q570200 -0.0611 36 C3J 9.7290 -7.5690 3.0540 C.ar 1 Q570200 -0.0506 37 C3A 10.1330 -2.6860 7.9020 C.3 1 Q570200 0.0597 38 C3B 8.8860 -2.9130 7.0260 C.3 1 Q570200 0.0159 39 O2 17.2590 -4.8030 13.7310 O.co2 1 Q570200 -0.5482 40 O1 15.9520 -6.2630 14.7920 O.co2 1 Q570200 -0.5482 41 C 16.1870 -5.4460 13.8430 C.2 1 Q570200 0.0593 42 H1 13.8061 -6.3411 11.6582 H 1 Q570200 0.1284 43 H2 15.6867 -4.8382 11.8789 H 1 Q570200 0.0528 44 H3 13.5245 -4.6912 14.0320 H 1 Q570200 0.0332 45 H4 14.5321 -3.3240 13.4316 H 1 Q570200 0.0332 46 H5 11.5698 -5.3833 12.9306 H 1 Q570200 0.0621 47 H6 14.2360 -2.5466 10.9693 H 1 Q570200 0.0621 48 H7 9.8337 -4.9759 11.2036 H 1 Q570200 0.0643 49 H8 12.5030 -2.1233 9.2220 H 1 Q570200 0.0643 50 H9 14.4896 -10.8150 10.1200 H 1 Q570200 0.0625 51 H10 16.9458 -10.7949 9.7674 H 1 Q570200 0.0618 52 H11 18.3211 -8.8850 10.5651 H 1 Q570200 0.0618 53 H12 17.2608 -6.9795 11.7179 H 1 Q570200 0.0633 54 H13 10.2837 -8.8589 10.2251 H 1 Q570200 0.0625 55 H14 8.7294 -10.7286 9.6143 H 1 Q570200 0.0618 56 H15 9.4374 -13.1105 9.9788 H 1 Q570200 0.0618 57 H16 11.6878 -13.6176 10.9539 H 1 Q570200 0.0618 58 H17 13.2408 -11.7663 11.5649 H 1 Q570200 0.0625 59 H18 7.1269 -6.9105 7.7117 H 1 Q570200 0.0298 60 H19 8.0135 -5.7157 8.7088 H 1 Q570200 0.0298 61 H20 6.5372 -5.2218 7.8024 H 1 Q570200 0.0298 62 H21 10.9927 -4.3647 2.6965 H 1 Q570200 0.0625 63 H22 11.8908 -5.3872 0.5977 H 1 Q570200 0.0618 64 H23 11.4126 -7.7809 0.0637 H 1 Q570200 0.0618 65 H24 10.0439 -9.1759 1.6260 H 1 Q570200 0.0618 66 H25 9.1329 -8.1762 3.7257 H 1 Q570200 0.0625 67 H26 10.2559 -1.6083 8.0845 H 1 Q570200 0.0569 68 H27 11.0178 -3.0816 7.3818 H 1 Q570200 0.0569 69 H28 7.9963 -2.9348 7.6724 H 1 Q570200 0.0351 70 H29 8.8042 -2.0881 6.3030 H 1 Q570200 0.0351 @BOND 1 1 11 1 2 1 2 1 3 2 41 1 4 2 3 1 5 3 4 1 6 4 6 ar 7 4 5 ar 8 5 7 ar 9 7 9 ar 10 9 10 1 11 9 8 ar 12 8 6 ar 13 10 37 1 14 37 38 1 15 38 28 1 16 28 29 2 17 28 27 1 18 27 26 2 19 26 31 1 20 26 25 1 21 25 29 1 22 29 30 1 23 31 36 ar 24 31 32 ar 25 32 33 ar 26 33 34 ar 27 34 35 ar 28 35 36 ar 29 41 39 ar 30 41 40 ar 31 11 16 ar 32 11 12 ar 33 12 23 1 34 12 13 ar 35 13 14 ar 36 14 15 ar 37 15 16 ar 38 23 24 2 39 23 17 1 40 17 22 ar 41 17 18 ar 42 18 19 ar 43 19 20 ar 44 20 21 ar 45 21 22 ar 46 1 42 1 47 2 43 1 48 3 44 1 49 3 45 1 50 5 46 1 51 6 47 1 52 7 48 1 53 8 49 1 54 13 50 1 55 14 51 1 56 15 52 1 57 16 53 1 58 18 54 1 59 19 55 1 60 20 56 1 61 21 57 1 62 22 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 32 62 1 67 33 63 1 68 34 64 1 69 35 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 @SUBSTRUCTURE 1 Q570200 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 41 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 35 36 37 \ 38 39 40 41