@MOLECULE ***** 92 94 0 0 0 SMALL GASTEIGER @ATOM 1 N -7.2470 -2.1490 -7.2120 N.ar 1 UNL1 -0.2188 2 C -6.3240 -2.0020 -8.1450 C.ar 1 UNL1 0.1205 3 N -5.1010 -1.5990 -7.8710 N.ar 1 UNL1 -0.2159 4 C -4.7450 -1.3160 -6.6220 C.ar 1 UNL1 0.1674 5 C -5.6890 -1.4630 -5.5930 C.ar 1 UNL1 0.1473 6 C -6.9820 -1.8950 -5.9350 C.ar 1 UNL1 0.1472 7 N -7.9560 -2.0520 -4.9640 N.pl3 1 UNL1 -0.3413 8 N -5.0750 -1.1200 -4.4350 N.ar 1 UNL1 -0.2306 9 C -3.8410 -0.7860 -4.6820 C.ar 1 UNL1 0.1004 10 N -3.5880 -0.8940 -6.0170 N.ar 1 UNL1 -0.2855 11 C -2.3160 -0.6060 -6.6840 C.3 1 UNL1 0.1667 12 C -2.2040 0.9020 -7.0240 C.3 1 UNL1 0.1294 13 O -2.8160 1.1870 -8.2830 O.3 1 UNL1 -0.3846 14 C -0.6670 1.1040 -7.0980 C.3 1 UNL1 0.1283 15 O -0.2220 1.0580 -8.4560 O.3 1 UNL1 -0.2780 16 P 0.5020 2.4640 -8.7550 P.3 1 UNL1 0.4728 17 O 1.6470 2.6360 -7.8320 O.2 1 UNL1 -0.2275 18 O 1.0320 2.4820 -10.2750 O.3 1 UNL1 -0.3026 19 O -0.5460 3.6660 -8.5380 O.3 1 UNL1 -0.3026 20 C -0.0950 -0.0780 -6.2950 C.3 1 UNL1 0.1142 21 O -1.2080 -0.8320 -5.7860 O.3 1 UNL1 -0.3456 22 C 0.7540 0.4420 -5.1340 C.3 1 UNL1 0.0879 23 O 1.2740 -0.6610 -4.3910 O.3 1 UNL1 -0.2837 24 P 2.1530 -0.0420 -3.1920 P.3 1 UNL1 0.4835 25 O 1.2930 0.8060 -2.3380 O.2 1 UNL1 -0.2269 26 O 3.3460 0.8460 -3.8050 O.3 1 UNL1 -0.3022 27 O 2.7730 -1.2370 -2.3090 O.3 1 UNL1 -0.1861 28 P 3.6340 -0.5500 -1.1360 P.3 1 UNL1 0.4834 29 O 4.7090 0.2750 -1.7310 O.2 1 UNL1 -0.2269 30 O 2.6740 0.3820 -0.2410 O.3 1 UNL1 -0.3022 31 O 4.2870 -1.6930 -0.2090 O.3 1 UNL1 -0.2857 32 C 5.6850 -2.0590 1.7270 C.3 1 UNL1 0.0235 33 C 5.0350 -1.0240 0.8070 C.3 1 UNL1 0.0670 34 C 4.5980 -2.9190 2.3760 C.3 1 UNL1 -0.0549 35 C 6.6210 -2.9510 0.9100 C.3 1 UNL1 -0.0549 36 C 6.4850 -1.3420 2.8170 C.3 1 UNL1 0.1380 37 O 7.5840 -0.6490 2.2220 O.3 1 UNL1 -0.3820 38 C 5.5950 -0.3560 3.5280 C.2 1 UNL1 0.2423 39 O 5.7570 0.8340 3.3650 O.2 1 UNL1 -0.2730 40 N 4.6180 -0.7970 4.3440 N.am 1 UNL1 -0.3127 41 C 3.8050 0.1590 5.0980 C.3 1 UNL1 0.0199 42 C 2.7770 -0.5960 5.9420 C.3 1 UNL1 0.0395 43 C 1.9400 0.3880 6.7170 C.2 1 UNL1 0.2145 44 O 2.1460 1.5780 6.6060 O.2 1 UNL1 -0.2758 45 N 0.9630 -0.0520 7.5340 N.am 1 UNL1 -0.3145 46 C 0.1500 0.9050 8.2870 C.3 1 UNL1 0.0206 47 C -0.8770 0.1480 9.1310 C.3 1 UNL1 0.0097 48 S -1.8840 1.3340 10.0640 S.3 1 UNL1 -0.1513 49 C -2.9810 0.1900 10.9460 C.3 1 UNL1 0.0611 50 C -3.9340 0.9740 11.8100 C.2 1 UNL1 0.2451 51 O -3.8790 2.1810 11.8300 O.2 1 UNL1 -0.2871 52 C -4.9570 0.2540 12.6510 C.3 1 UNL1 0.4515 53 F -5.7200 1.1880 13.3600 F 1 UNL1 -0.1633 54 F -5.7950 -0.4990 11.8210 F 1 UNL1 -0.1633 55 F -4.3050 -0.5950 13.5510 F 1 UNL1 -0.1633 56 H -6.5820 -2.2200 -9.1700 H 1 UNL1 0.1048 57 H -8.8450 -2.3510 -5.2130 H 1 UNL1 0.1438 58 H -7.7500 -1.8630 -4.0350 H 1 UNL1 0.1438 59 H -3.1240 -0.4710 -3.9390 H 1 UNL1 0.1030 60 H -2.2100 -1.2110 -7.5840 H 1 UNL1 0.0866 61 H -2.6400 1.5120 -6.2340 H 1 UNL1 0.0666 62 H -3.7510 0.9540 -8.1990 H 1 UNL1 0.2101 63 H -0.3850 2.0500 -6.6370 H 1 UNL1 0.0656 64 H 1.4590 3.3390 -10.4130 H 1 UNL1 0.2220 65 H -1.2740 3.5170 -9.1570 H 1 UNL1 0.2220 66 H 0.5120 -0.7080 -6.9450 H 1 UNL1 0.0647 67 H 0.1370 1.0610 -4.4820 H 1 UNL1 0.0592 68 H 1.5780 1.0370 -5.5260 H 1 UNL1 0.0592 69 H 3.8810 0.2560 -4.3540 H 1 UNL1 0.2220 70 H 1.9900 -0.1930 0.1270 H 1 UNL1 0.2220 71 H 4.3680 -0.3880 1.3890 H 1 UNL1 0.0572 72 H 5.8090 -0.4110 0.3450 H 1 UNL1 0.0572 73 H 3.8610 -2.2730 2.8550 H 1 UNL1 0.0237 74 H 4.1090 -3.5240 1.6120 H 1 UNL1 0.0237 75 H 5.0490 -3.5720 3.1230 H 1 UNL1 0.0237 76 H 7.4340 -2.3490 0.5040 H 1 UNL1 0.0237 77 H 7.0320 -3.7310 1.5520 H 1 UNL1 0.0237 78 H 6.0640 -3.4100 0.0930 H 1 UNL1 0.0237 79 H 6.8620 -2.0730 3.5320 H 1 UNL1 0.0696 80 H 7.2090 -0.0130 1.5970 H 1 UNL1 0.2105 81 H 4.4530 -1.7490 4.4330 H 1 UNL1 0.1488 82 H 4.4490 0.7480 5.7520 H 1 UNL1 0.0467 83 H 3.2880 0.8230 4.4040 H 1 UNL1 0.0467 84 H 2.1330 -1.1840 5.2880 H 1 UNL1 0.0374 85 H 3.2930 -1.2590 6.6350 H 1 UNL1 0.0374 86 H 0.7990 -1.0040 7.6220 H 1 UNL1 0.1487 87 H 0.7940 1.4930 8.9410 H 1 UNL1 0.0470 88 H -0.3650 1.5680 7.5940 H 1 UNL1 0.0470 89 H -1.5210 -0.4390 8.4770 H 1 UNL1 0.0392 90 H -0.3610 -0.5140 9.8250 H 1 UNL1 0.0392 91 H -3.5470 -0.3990 10.2240 H 1 UNL1 0.0457 92 H -2.3860 -0.4740 11.5710 H 1 UNL1 0.0457 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 56 1 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 8 ar 10 6 7 1 11 7 57 1 12 7 58 1 13 8 9 ar 14 9 10 ar 15 9 59 1 16 10 11 1 17 11 12 1 18 11 21 1 19 11 60 1 20 12 13 1 21 12 14 1 22 12 61 1 23 13 62 1 24 14 15 1 25 14 20 1 26 14 63 1 27 15 16 1 28 16 17 2 29 16 18 1 30 16 19 1 31 18 64 1 32 19 65 1 33 20 21 1 34 20 22 1 35 20 66 1 36 22 23 1 37 22 67 1 38 22 68 1 39 23 24 1 40 24 25 2 41 24 26 1 42 24 27 1 43 26 69 1 44 27 28 1 45 28 29 2 46 28 30 1 47 28 31 1 48 30 70 1 49 31 33 1 50 32 33 1 51 32 34 1 52 32 35 1 53 32 36 1 54 33 71 1 55 33 72 1 56 34 73 1 57 34 74 1 58 34 75 1 59 35 76 1 60 35 77 1 61 35 78 1 62 36 37 1 63 36 38 1 64 36 79 1 65 37 80 1 66 38 39 2 67 38 40 am 68 40 41 1 69 40 81 1 70 41 42 1 71 41 82 1 72 41 83 1 73 42 43 1 74 42 84 1 75 42 85 1 76 43 44 2 77 43 45 am 78 45 46 1 79 45 86 1 80 46 47 1 81 46 87 1 82 46 88 1 83 47 48 1 84 47 89 1 85 47 90 1 86 48 49 1 87 49 50 1 88 49 91 1 89 49 92 1 90 50 51 2 91 50 52 1 92 52 53 1 93 52 54 1 94 52 55 1