@MOLECULE ***** 84 88 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.9320 1.3860 0.2850 C.ar 1 UNL1 -0.0265 2 C -8.1980 0.9040 -0.0540 C.ar 1 UNL1 0.0614 3 C -8.4040 -0.4670 -0.1980 C.ar 1 UNL1 -0.0337 4 C -9.3180 1.8460 -0.2600 C.2 1 UNL1 0.3369 5 C 4.9080 0.7250 -0.8620 C.3 1 UNL1 -0.0344 6 C 2.6600 0.5150 -2.1190 C.3 1 UNL1 -0.0492 7 C 1.3910 -0.3460 -0.1650 C.3 1 UNL1 -0.0328 8 C 3.4750 -0.6370 1.3400 C.3 1 UNL1 -0.0468 9 C 2.7180 1.6230 0.6130 C.3 1 UNL1 -0.0590 10 C 6.9850 0.7930 0.5250 C.3 1 UNL1 -0.0260 11 C 7.0660 1.4250 -1.9050 C.3 1 UNL1 -0.0494 12 C 7.8360 0.7420 -0.7460 C.3 1 UNL1 -0.0330 13 C -7.3450 -1.3520 -0.0020 C.ar 1 UNL1 0.0614 14 C -7.5580 -2.8060 -0.1530 C.2 1 UNL1 0.3369 15 C 3.6130 -0.0420 -1.0560 C.3 1 UNL1 -0.0323 16 C 2.7790 0.1400 0.2400 C.3 1 UNL1 -0.0259 17 C 5.6710 0.0480 0.2870 C.3 1 UNL1 -0.0323 18 C 5.7460 0.6870 -2.1400 C.3 1 UNL1 -0.0494 19 C -6.0820 -0.8620 0.3370 C.ar 1 UNL1 -0.0265 20 C 1.2820 -0.0550 -1.6830 C.3 1 UNL1 -0.0492 21 C 4.8460 0.0210 1.5690 C.3 1 UNL1 -0.0489 22 C 0.3140 0.4240 0.6010 C.3 1 UNL1 -0.0401 23 C 7.7470 0.1320 1.6750 C.3 1 UNL1 -0.0448 24 C -5.8790 0.5030 0.4730 C.ar 1 UNL1 0.0349 25 C 6.6870 2.2510 0.8810 C.3 1 UNL1 -0.0590 26 C -1.0690 -0.0320 0.1330 C.3 1 UNL1 -0.0419 27 C 0.4610 0.1520 2.1000 C.3 1 UNL1 -0.0621 28 C 8.1260 -0.7140 -1.1160 C.3 1 UNL1 -0.0235 29 C 8.0430 -1.3260 1.3190 C.3 1 UNL1 -0.0263 30 C -2.1430 0.8250 0.8080 C.3 1 UNL1 0.0245 31 C 8.8880 -1.3880 0.0270 C.3 1 UNL1 0.0555 32 C -3.5060 0.3760 0.3470 C.2 1 UNL1 0.2172 33 N -4.6110 0.9910 0.8120 N.am 1 UNL1 -0.2855 34 O -9.1370 3.0400 -0.1350 O.2 1 UNL1 -0.2451 35 O -6.6350 -3.5760 0.0170 O.2 1 UNL1 -0.2451 36 O -8.7770 -3.2770 -0.4810 O.3 1 UNL1 -0.4771 37 O 9.1590 -2.7520 -0.3000 O.3 1 UNL1 -0.3918 38 O -3.6080 -0.5390 -0.4430 O.2 1 UNL1 -0.2755 39 O -10.5380 1.3790 -0.5870 O.3 1 UNL1 -0.4771 40 H -6.7720 2.4480 0.3960 H 1 UNL1 0.0644 41 H -9.3820 -0.8430 -0.4600 H 1 UNL1 0.0634 42 H 4.6870 1.7590 -0.5980 H 1 UNL1 0.0306 43 H 2.6510 1.6050 -2.0960 H 1 UNL1 0.0268 44 H 2.9300 0.1540 -3.1110 H 1 UNL1 0.0268 45 H 1.2950 -1.4160 0.0220 H 1 UNL1 0.0309 46 H 2.8850 -0.5930 2.2560 H 1 UNL1 0.0271 47 H 3.6070 -1.6750 1.0350 H 1 UNL1 0.0271 48 H 3.7240 1.9850 0.8260 H 1 UNL1 0.0235 49 H 2.2960 2.1890 -0.2170 H 1 UNL1 0.0235 50 H 2.0920 1.7500 1.4960 H 1 UNL1 0.0235 51 H 6.8590 2.4610 -1.6350 H 1 UNL1 0.0268 52 H 7.6630 1.4000 -2.8170 H 1 UNL1 0.0268 53 H 8.7750 1.2680 -0.5740 H 1 UNL1 0.0307 54 H 3.8210 -1.0940 -1.2470 H 1 UNL1 0.0309 55 H 5.8960 -0.9800 0.0040 H 1 UNL1 0.0309 56 H 5.9530 -0.3500 -2.4080 H 1 UNL1 0.0268 57 H 5.1980 1.1690 -2.9490 H 1 UNL1 0.0268 58 H -5.2610 -1.5470 0.4890 H 1 UNL1 0.0644 59 H 0.4980 0.6790 -1.8670 H 1 UNL1 0.0268 60 H 1.0690 -0.9760 -2.2260 H 1 UNL1 0.0268 61 H 4.6970 1.0430 1.9180 H 1 UNL1 0.0268 62 H 5.3880 -0.5390 2.3310 H 1 UNL1 0.0268 63 H 0.4280 1.4920 0.4130 H 1 UNL1 0.0301 64 H 8.6850 0.6630 1.8420 H 1 UNL1 0.0271 65 H 7.1420 0.1690 2.5810 H 1 UNL1 0.0271 66 H 6.0800 2.2870 1.7860 H 1 UNL1 0.0235 67 H 7.6240 2.7820 1.0510 H 1 UNL1 0.0235 68 H 6.1450 2.7220 0.0610 H 1 UNL1 0.0235 69 H -1.1420 0.0800 -0.9480 H 1 UNL1 0.0272 70 H -1.2170 -1.0780 0.4020 H 1 UNL1 0.0272 71 H 1.4470 0.4760 2.4330 H 1 UNL1 0.0233 72 H -0.3060 0.7010 2.6460 H 1 UNL1 0.0233 73 H 0.3470 -0.9160 2.2880 H 1 UNL1 0.0233 74 H 7.1860 -1.2400 -1.2860 H 1 UNL1 0.0293 75 H 8.7290 -0.7460 -2.0230 H 1 UNL1 0.0293 76 H 8.5860 -1.7980 2.1380 H 1 UNL1 0.0290 77 H 7.1060 -1.8570 1.1520 H 1 UNL1 0.0290 78 H -2.0710 0.7130 1.8900 H 1 UNL1 0.0358 79 H -1.9950 1.8710 0.5400 H 1 UNL1 0.0358 80 H 9.8280 -0.8580 0.1820 H 1 UNL1 0.0593 81 H -4.5280 1.7710 1.3830 H 1 UNL1 0.1548 82 H -8.8680 -4.2360 -0.5680 H 1 UNL1 0.2954 83 H 9.6470 -3.2310 0.3830 H 1 UNL1 0.2098 84 H -11.2390 2.0340 -0.7120 H 1 UNL1 0.2954 @BOND 1 37 31 1 2 31 29 1 3 31 28 1 4 29 23 1 5 28 12 1 6 23 10 1 7 12 11 1 8 12 10 1 9 11 18 1 10 10 25 1 11 10 17 1 12 18 5 1 13 17 5 1 14 17 21 1 15 5 15 1 16 21 8 1 17 15 6 1 18 15 16 1 19 8 16 1 20 6 20 1 21 16 7 1 22 16 9 1 23 7 20 1 24 7 22 1 25 27 22 1 26 22 26 1 27 26 30 1 28 30 32 1 29 38 32 2 30 32 33 am 31 33 24 1 32 24 1 ar 33 24 19 ar 34 1 2 ar 35 34 4 2 36 19 13 ar 37 2 4 1 38 2 3 ar 39 4 39 1 40 13 3 ar 41 13 14 1 42 35 14 2 43 14 36 1 44 1 40 1 45 3 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 9 50 1 55 11 51 1 56 11 52 1 57 12 53 1 58 15 54 1 59 17 55 1 60 18 56 1 61 18 57 1 62 19 58 1 63 20 59 1 64 20 60 1 65 21 61 1 66 21 62 1 67 22 63 1 68 23 64 1 69 23 65 1 70 25 66 1 71 25 67 1 72 25 68 1 73 26 69 1 74 26 70 1 75 27 71 1 76 27 72 1 77 27 73 1 78 28 74 1 79 28 75 1 80 29 76 1 81 29 77 1 82 30 78 1 83 30 79 1 84 31 80 1 85 33 81 1 86 36 82 1 87 37 83 1 88 39 84 1