# Name: # Creating user name: nhuang # Creation time: Thu Mar 17 10:45:47 2005 # Modifying user name: nhuang # Modification time: Thu Mar 17 10:48:39 2005 @MOLECULE **** 87 90 1 0 2 SMALL GASTEIGER @ATOM 1 C1 6.8480 1.1810 6.1590 C.ar 1 KNI900 0.0282 2 C2 6.3030 2.0170 7.1160 C.ar 1 KNI900 -0.0334 3 C3 6.8860 3.2730 7.3630 C.ar 1 KNI900 0.0150 4 C4 7.9910 3.5920 6.6130 C.ar 1 KNI900 0.0027 5 C5 8.4680 2.6490 5.6450 C.ar 1 KNI900 0.0353 6 C6 6.3520 4.1700 8.3470 C.ar 1 KNI900 0.0846 7 C7 7.0000 5.3880 8.5210 C.ar 1 KNI900 -0.0310 8 C8 8.1090 5.7150 7.7740 C.ar 1 KNI900 -0.0587 9 C9 8.6290 4.8460 6.8160 C.ar 1 KNI900 -0.0524 10 C10 5.1400 4.3750 10.3520 C.3 1 KNI900 0.1302 11 C11 4.0670 3.6830 11.1060 C.2 1 KNI900 0.2399 12 C12 1.9440 1.0010 10.8350 C.3 1 KNI900 0.0204 13 C13 3.7830 0.5420 12.4570 C.2 1 KNI900 0.2345 14 C14 5.3500 0.0820 14.2740 C.3 1 KNI900 0.0616 15 C15 4.7050 -0.1800 15.6420 C.3 1 KNI900 0.1495 16 C16 6.7750 0.6540 14.3470 C.3 1 KNI900 -0.0063 17 C17 5.3390 -1.3860 16.3300 C.2 1 KNI900 0.2473 18 C18 5.3730 -3.8190 16.5060 C.3 1 KNI900 0.1120 19 C19 4.4270 -4.9930 16.2580 C.3 1 KNI900 0.0224 20 C20 3.5440 -2.6640 15.2240 C.3 1 KNI900 0.0619 21 C21 6.6530 -3.9790 15.7410 C.2 1 KNI900 0.2348 22 C22 9.0130 -4.6390 15.8920 C.3 1 KNI900 0.0262 23 C23 9.5560 -3.2490 15.5420 C.3 1 KNI900 -0.0442 24 C24 9.0970 -5.5670 14.6780 C.3 1 KNI900 -0.0442 25 C25 9.8800 -5.1830 17.0210 C.3 1 KNI900 -0.0442 26 C26 3.0280 1.6030 11.6960 C.3 1 KNI900 0.1084 27 C27 -0.1580 2.0560 12.1600 C.3 1 KNI900 -0.0180 28 C28 7.3720 0.9000 12.9760 C.ar 1 KNI900 -0.0455 29 C29 7.4010 2.1660 12.4260 C.ar 1 KNI900 -0.0585 30 C30 7.9490 2.3680 11.1710 C.ar 1 KNI900 -0.0615 31 C31 8.4650 1.3190 10.4460 C.ar 1 KNI900 -0.0617 32 C32 8.4370 0.0660 10.9930 C.ar 1 KNI900 -0.0615 33 C33 7.8990 -0.1460 12.2450 C.ar 1 KNI900 -0.0585 34 N1 7.9070 1.4590 5.4270 N.ar 1 KNI900 -0.2626 35 N2 3.9550 2.3840 10.8930 N.am 1 KNI900 -0.3014 36 N3 4.4960 0.9820 13.4920 N.am 1 KNI900 -0.3076 37 N4 4.7420 -2.5650 16.0640 N.am 1 KNI900 -0.2777 38 N5 7.6370 -4.5750 16.4030 N.am 1 KNI900 -0.3090 39 O1 5.2350 3.7910 9.0820 O.3 1 KNI900 -0.3349 40 O2 4.9490 0.9340 16.4270 O.3 1 KNI900 -0.3807 41 O3 3.3270 4.2970 11.8520 O.2 1 KNI900 -0.2733 42 O4 6.3240 -1.2340 17.0450 O.2 1 KNI900 -0.2727 43 O5 6.7460 -3.5740 14.5880 O.2 1 KNI900 -0.2737 44 O6 3.7580 -0.6290 12.1110 O.2 1 KNI900 -0.2737 45 S1 0.6680 0.4350 11.9930 S.3 1 KNI900 -0.1618 46 S2 3.2630 -4.4400 14.9730 S.3 1 KNI900 -0.1393 47 H1 6.3830 0.2160 6.0010 H 1 KNI900 0.0830 48 H2 5.4620 1.7630 7.7090 H 1 KNI900 0.0640 49 H5 9.3360 2.9140 5.0590 H 1 KNI900 0.0836 50 H7 6.6440 6.0890 9.2580 H 1 KNI900 0.0643 51 H8 8.6070 6.6600 7.9340 H 1 KNI900 0.0619 52 H9 9.5090 5.1250 6.2510 H 1 KNI900 0.0624 53 H101 4.9080 5.4400 10.2800 H 1 KNI900 0.0662 54 H102 6.0650 4.2720 10.9200 H 1 KNI900 0.0662 55 H121 2.3020 0.1560 10.2490 H 1 KNI900 0.0399 56 H122 1.5120 1.7280 10.1470 H 1 KNI900 0.0399 57 H14 5.4270 -0.8780 13.7600 H 1 KNI900 0.0532 58 H15 3.6200 -0.2630 15.5740 H 1 KNI900 0.0709 59 H161 7.4370 -0.0070 14.9100 H 1 KNI900 0.0332 60 H162 6.7590 1.5900 14.9110 H 1 KNI900 0.0332 61 H18 5.5970 -3.7540 17.5730 H 1 KNI900 0.0605 62 H191 3.8610 -5.2070 17.1640 H 1 KNI900 0.0400 63 H192 4.9340 -5.9150 15.9680 H 1 KNI900 0.0400 64 H201 2.6870 -2.2030 15.7120 H 1 KNI900 0.0580 65 H202 3.7050 -2.1860 14.2570 H 1 KNI900 0.0580 66 H231 10.6090 -3.2990 15.2650 H 1 KNI900 0.0250 67 H232 9.4700 -2.5590 16.3820 H 1 KNI900 0.0250 68 H233 9.0370 -2.7940 14.6990 H 1 KNI900 0.0250 69 H241 10.1130 -5.6140 14.2890 H 1 KNI900 0.0250 70 H242 8.4540 -5.2410 13.8640 H 1 KNI900 0.0250 71 H243 8.7950 -6.5820 14.9380 H 1 KNI900 0.0250 72 H251 10.8970 -5.3850 16.6790 H 1 KNI900 0.0250 73 H252 9.4870 -6.1170 17.4210 H 1 KNI900 0.0250 74 H253 9.9560 -4.4740 17.8460 H 1 KNI900 0.0250 75 H26 2.5370 2.2260 12.4440 H 1 KNI900 0.0603 76 H271 -0.9880 1.9690 12.8550 H 1 KNI900 0.0340 77 H272 -0.5410 2.3770 11.1910 H 1 KNI900 0.0340 78 H273 0.5380 2.8110 12.5230 H 1 KNI900 0.0340 79 H29 6.9930 3.0000 12.9840 H 1 KNI900 0.0620 80 H30 7.9750 3.3650 10.7580 H 1 KNI900 0.0618 81 H31 8.8870 1.4780 9.4630 H 1 KNI900 0.0618 82 H32 8.8490 -0.7620 10.4350 H 1 KNI900 0.0618 83 H33 7.8840 -1.1380 12.6750 H 1 KNI900 0.0620 84 HN2 4.5420 1.9150 10.2370 H 1 KNI900 0.1495 85 HN3 4.4760 1.9510 13.7500 H 1 KNI900 0.1491 86 HN5 7.4410 -4.9320 17.3200 H 1 KNI900 0.1493 87 HO2 5.8770 0.7830 16.6640 H 1 KNI900 0.2105 @BOND 1 1 47 1 2 1 34 ar 3 1 2 ar 4 2 48 1 5 2 3 ar 6 3 6 ar 7 3 4 ar 8 4 9 ar 9 4 5 ar 10 5 49 1 11 5 34 ar 12 9 52 1 13 9 8 ar 14 8 51 1 15 8 7 ar 16 7 50 1 17 7 6 ar 18 6 39 1 19 39 10 1 20 10 54 1 21 10 53 1 22 10 11 1 23 11 41 2 24 11 35 am 25 35 84 1 26 35 26 1 27 26 13 1 28 26 75 1 29 26 12 1 30 12 45 1 31 12 55 1 32 12 56 1 33 45 27 1 34 27 76 1 35 27 77 1 36 27 78 1 37 13 36 am 38 13 44 2 39 36 14 1 40 36 85 1 41 14 57 1 42 14 16 1 43 14 15 1 44 15 40 1 45 15 58 1 46 15 17 1 47 17 37 am 48 17 42 2 49 37 18 1 50 37 20 1 51 20 46 1 52 20 64 1 53 20 65 1 54 46 19 1 55 19 62 1 56 19 63 1 57 19 18 1 58 18 61 1 59 18 21 1 60 21 38 am 61 21 43 2 62 38 22 1 63 38 86 1 64 22 25 1 65 22 24 1 66 22 23 1 67 23 66 1 68 23 67 1 69 23 68 1 70 24 69 1 71 24 70 1 72 24 71 1 73 25 72 1 74 25 73 1 75 25 74 1 76 40 87 1 77 16 28 1 78 16 59 1 79 16 60 1 80 28 33 ar 81 28 29 ar 82 29 79 1 83 29 30 ar 84 30 80 1 85 30 31 ar 86 31 81 1 87 31 32 ar 88 32 82 1 89 32 33 ar 90 33 83 1 @SUBSTRUCTURE 1 KNI900 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 68 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 42 43 44 45 46 53 54 55 56 59 60 62 63 64 \ 65 66 67 68 69 70 71 72 73 74 76 77 78 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 87 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 \ 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 \ 74 75 76 77 78 79 80 81 82 83 84 85 86 87