@MOLECULE ***** 97 98 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9580 5.8930 -0.8340 C.3 1 UNL1 -0.0306 2 C -7.9240 4.5930 -0.0290 C.3 1 UNL1 0.0896 3 O -6.7940 3.7880 -0.4550 O.3 1 UNL1 -0.4649 4 C -6.6210 2.6070 0.1580 C.2 1 UNL1 0.3071 5 O -7.3890 2.2570 1.0230 O.2 1 UNL1 -0.2509 6 C -5.4690 1.7170 -0.2320 C.3 1 UNL1 0.0466 7 C -5.5020 0.4410 0.6120 C.3 1 UNL1 -0.0244 8 C -4.3320 -0.4630 0.2160 C.3 1 UNL1 0.0244 9 C -4.4350 -1.7900 0.9700 C.3 1 UNL1 -0.0233 10 C -5.6910 -2.5380 0.5170 C.3 1 UNL1 0.0386 11 C -5.8350 -3.8700 1.2890 C.3 1 UNL1 -0.0262 12 C -5.1470 -4.8660 0.3300 C.3 1 UNL1 0.0123 13 N -5.2630 -4.2680 -1.0050 N.am 1 UNL1 -0.3151 14 C -5.5620 -2.9600 -0.9300 C.2 1 UNL1 0.2162 15 O -5.7090 -2.2250 -1.8830 O.2 1 UNL1 -0.2755 16 N -3.0690 0.1960 0.5570 N.am 1 UNL1 -0.3109 17 C -1.9540 -0.0790 -0.1490 C.2 1 UNL1 0.2336 18 O -1.9790 -0.9240 -1.0180 O.2 1 UNL1 -0.2738 19 C -0.6760 0.6650 0.1420 C.3 1 UNL1 0.0996 20 C -0.7960 2.1040 -0.3640 C.3 1 UNL1 -0.0236 21 C -1.9300 2.8130 0.3780 C.3 1 UNL1 -0.0446 22 C -1.5460 2.9870 1.8490 C.3 1 UNL1 -0.0626 23 C -2.1730 4.1850 -0.2520 C.3 1 UNL1 -0.0626 24 N 0.4410 0.0010 -0.5350 N.am 1 UNL1 -0.3024 25 C 1.6880 0.1030 -0.0370 C.2 1 UNL1 0.2366 26 O 1.8760 0.6750 1.0160 O.2 1 UNL1 -0.2737 27 C 2.8510 -0.4950 -0.7860 C.3 1 UNL1 0.1282 28 N 4.1040 -0.1100 -0.1320 N.am 1 UNL1 -0.2673 29 C 5.1980 0.1540 -0.8740 C.2 1 UNL1 0.4013 30 O 5.1720 -0.0150 -2.0770 O.2 1 UNL1 -0.2265 31 O 6.3200 0.6030 -0.2820 O.3 1 UNL1 -0.4456 32 C 7.4600 0.8660 -1.1420 C.3 1 UNL1 0.1191 33 C 8.6160 1.3580 -0.3090 C.ar 1 UNL1 -0.0103 34 C 9.5180 0.4560 0.2220 C.ar 1 UNL1 -0.0554 35 C 10.5780 0.9080 0.9870 C.ar 1 UNL1 -0.0614 36 C 10.7350 2.2610 1.2190 C.ar 1 UNL1 -0.0617 37 C 9.8320 3.1630 0.6880 C.ar 1 UNL1 -0.0614 38 C 8.7760 2.7120 -0.0820 C.ar 1 UNL1 -0.0554 39 C 2.7260 -2.0200 -0.7910 C.3 1 UNL1 0.0834 40 C 3.9120 -2.6270 -1.5420 C.3 1 UNL1 -0.0364 41 O 2.7170 -2.5010 0.5550 O.3 1 UNL1 -0.3689 42 C 1.7800 -3.5530 0.7900 C.3 1 UNL1 0.0616 43 C 0.3590 -3.0280 0.5770 C.3 1 UNL1 -0.0363 44 C 2.0490 -4.7030 -0.1840 C.3 1 UNL1 -0.0363 45 C 1.9280 -4.0570 2.2270 C.3 1 UNL1 -0.0363 46 H -8.0570 5.6610 -1.8950 H 1 UNL1 0.0262 47 H -8.8060 6.4980 -0.5140 H 1 UNL1 0.0262 48 H -7.0340 6.4480 -0.6680 H 1 UNL1 0.0262 49 H -7.8250 4.8250 1.0320 H 1 UNL1 0.0694 50 H -8.8480 4.0390 -0.1940 H 1 UNL1 0.0694 51 H -5.5530 1.4560 -1.2880 H 1 UNL1 0.0378 52 H -4.5300 2.2420 -0.0610 H 1 UNL1 0.0378 53 H -5.4180 0.7020 1.6670 H 1 UNL1 0.0288 54 H -6.4410 -0.0840 0.4410 H 1 UNL1 0.0288 55 H -4.3660 -0.6510 -0.8570 H 1 UNL1 0.0498 56 H -3.5550 -2.3970 0.7590 H 1 UNL1 0.0290 57 H -4.4950 -1.5950 2.0410 H 1 UNL1 0.0290 58 H -6.5750 -1.9160 0.6560 H 1 UNL1 0.0395 59 H -5.3140 -3.8250 2.2450 H 1 UNL1 0.0288 60 H -6.8850 -4.1270 1.4310 H 1 UNL1 0.0288 61 H -4.0970 -4.9850 0.6000 H 1 UNL1 0.0462 62 H -5.6560 -5.8290 0.3580 H 1 UNL1 0.0462 63 H -5.1400 -4.7540 -1.8350 H 1 UNL1 0.1487 64 H -3.0350 0.8300 1.2900 H 1 UNL1 0.1490 65 H -0.4960 0.6720 1.2170 H 1 UNL1 0.0594 66 H 0.1410 2.6310 -0.1860 H 1 UNL1 0.0290 67 H -1.0110 2.0960 -1.4330 H 1 UNL1 0.0290 68 H -2.8390 2.2150 0.3090 H 1 UNL1 0.0296 69 H -2.3820 3.4280 2.3930 H 1 UNL1 0.0232 70 H -1.3040 2.0160 2.2790 H 1 UNL1 0.0232 71 H -0.6780 3.6430 1.9220 H 1 UNL1 0.0232 72 H -2.4470 4.0610 -1.3000 H 1 UNL1 0.0232 73 H -2.9810 4.6900 0.2770 H 1 UNL1 0.0232 74 H -1.2640 4.7830 -0.1830 H 1 UNL1 0.0232 75 H 0.2820 -0.5130 -1.3430 H 1 UNL1 0.1495 76 H 2.8490 -0.1270 -1.8130 H 1 UNL1 0.0622 77 H 4.1460 -0.0440 0.8350 H 1 UNL1 0.1529 78 H 7.7470 -0.0520 -1.6550 H 1 UNL1 0.0749 79 H 7.1930 1.6250 -1.8780 H 1 UNL1 0.0749 80 H 9.3960 -0.6010 0.0410 H 1 UNL1 0.0621 81 H 11.2830 0.2030 1.4020 H 1 UNL1 0.0618 82 H 11.5620 2.6140 1.8170 H 1 UNL1 0.0618 83 H 9.9550 4.2210 0.8700 H 1 UNL1 0.0618 84 H 8.0710 3.4170 -0.4970 H 1 UNL1 0.0621 85 H 1.7980 -2.3060 -1.2850 H 1 UNL1 0.0617 86 H 4.8420 -2.3070 -1.0710 H 1 UNL1 0.0255 87 H 3.8440 -3.7140 -1.5110 H 1 UNL1 0.0255 88 H 3.8960 -2.2910 -2.5790 H 1 UNL1 0.0255 89 H 0.2650 -2.6320 -0.4340 H 1 UNL1 0.0257 90 H -0.3540 -3.8410 0.7170 H 1 UNL1 0.0257 91 H 0.1520 -2.2360 1.2970 H 1 UNL1 0.0257 92 H 3.0550 -5.0900 -0.0190 H 1 UNL1 0.0257 93 H 1.3220 -5.4980 -0.0180 H 1 UNL1 0.0257 94 H 1.9630 -4.3390 -1.2080 H 1 UNL1 0.0257 95 H 1.7350 -3.2380 2.9200 H 1 UNL1 0.0257 96 H 1.2130 -4.8600 2.4060 H 1 UNL1 0.0257 97 H 2.9400 -4.4310 2.3780 H 1 UNL1 0.0257 @BOND 1 37 36 ar 2 37 38 ar 3 36 35 ar 4 38 33 ar 5 35 34 ar 6 33 34 ar 7 33 32 1 8 22 21 1 9 30 29 2 10 32 31 1 11 31 29 1 12 29 28 am 13 23 21 1 14 21 20 1 15 43 42 1 16 20 19 1 17 41 42 1 18 41 39 1 19 24 19 1 20 24 25 am 21 27 28 1 22 27 39 1 23 27 25 1 24 42 44 1 25 42 45 1 26 19 17 1 27 39 40 1 28 1 2 1 29 25 26 2 30 18 17 2 31 17 16 am 32 2 3 1 33 3 4 1 34 16 8 1 35 6 4 1 36 6 7 1 37 4 5 2 38 8 7 1 39 8 9 1 40 11 12 1 41 11 10 1 42 12 13 1 43 10 9 1 44 10 14 1 45 13 14 am 46 14 15 2 47 1 46 1 48 1 47 1 49 1 48 1 50 2 49 1 51 2 50 1 52 6 51 1 53 6 52 1 54 7 53 1 55 7 54 1 56 8 55 1 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