@MOLECULE ***** 69 69 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1100 1.1250 0.3130 C.3 1 UNK1 0.1219 2 C 7.8880 1.6180 -0.9080 C.3 1 UNK1 -0.0140 3 C 8.6220 0.4420 -1.5540 C.3 1 UNK1 0.0470 4 C 9.3890 0.9280 -2.7570 C.2 1 UNK1 0.3048 5 C 5.5830 -0.7270 0.7350 C.2 0 UNK0 0.3009 6 C 4.1010 -2.5860 1.2650 C.3 1 UNK1 0.1214 7 O 5.2870 2.3620 1.1510 O.2 1 UNK1 -0.2489 8 O 9.3530 2.0950 -3.0650 O.2 1 UNK1 -0.2510 9 O -4.5140 6.0780 1.3760 O.2 1 UNK1 -0.2761 10 C -4.2370 5.4690 0.3640 C.2 1 UNK1 0.2100 11 C -3.2720 6.0620 -0.6310 C.3 1 UNK1 0.0121 12 N -4.7910 4.2630 0.1300 N.am 1 UNK1 -0.3123 13 C -5.7280 3.6870 1.0970 C.3 1 UNK1 0.0458 14 C -6.2060 2.3230 0.5940 C.3 1 UNK1 0.1050 15 O -5.1020 1.4170 0.5520 O.3 1 UNK1 -0.4896 16 C -5.3560 0.1550 0.1250 C.ar 1 UNK1 0.1337 17 C -6.6410 -0.2080 -0.2470 C.ar 1 UNK1 -0.0052 18 C -6.8990 -1.4940 -0.6820 C.ar 1 UNK1 0.0214 19 BR -8.6550 -1.9810 -1.1870 Br 1 UNK1 -0.0502 20 C -5.8780 -2.4290 -0.7500 C.ar 1 UNK1 -0.0468 21 C -4.5950 -2.0840 -0.3840 C.ar 1 UNK1 -0.0450 22 C -4.3200 -0.7860 0.0520 C.ar 1 UNK1 0.0783 23 C -2.9490 -0.4110 0.4450 C.2 1 UNK1 0.2476 24 O -2.7130 0.7200 0.8250 O.2 1 UNK1 -0.2701 25 N -1.9570 -1.3220 0.3840 N.am 1 UNK1 -0.3112 26 C -0.5950 -0.9490 0.7740 C.3 1 UNK1 0.0119 27 C 0.3300 -2.1570 0.6120 C.3 1 UNK1 -0.0373 28 C 1.7530 -1.7680 1.0200 C.3 1 UNK1 -0.0494 29 C 2.6780 -2.9760 0.8580 C.3 1 UNK1 -0.0240 30 C 4.9860 -3.8050 1.2230 C.2 1 UNK1 0.3253 31 O 4.7060 -4.8650 1.9970 O.3 1 UNK1 -0.4793 32 O 5.9490 -3.8270 0.4930 O.2 1 UNK1 -0.2489 33 N 4.6150 -1.5760 0.3370 N.am 1 UNK1 -0.2862 34 O 6.0300 -0.7990 1.8640 O.2 0 UNK0 -0.2528 35 N 6.0570 0.2020 -0.1190 N.am 1 UNK1 -0.2862 36 C 6.4870 2.3010 1.0210 C.2 1 UNK1 0.3253 37 O 7.2650 3.2810 1.5070 O.3 1 UNK1 -0.4793 38 O 10.1130 0.0630 -3.4850 O.3 1 UNK1 -0.4806 39 H 7.7880 0.6100 0.9930 H 1 UNK1 0.0615 40 H 7.1960 2.0550 -1.6280 H 1 UNK1 0.0294 41 H 8.6120 2.3720 -0.5970 H 1 UNK1 0.0294 42 H 9.3140 0.0050 -0.8340 H 1 UNK1 0.0378 43 H 7.8980 -0.3120 -1.8650 H 1 UNK1 0.0378 44 H 4.0900 -2.1790 2.2760 H 1 UNK1 0.0615 45 H -2.9320 7.0330 -0.2730 H 1 UNK1 0.0322 46 H -2.4160 5.3970 -0.7480 H 1 UNK1 0.0322 47 H -3.7720 6.1830 -1.5930 H 1 UNK1 0.0322 48 H -5.2290 3.5650 2.0580 H 1 UNK1 0.0495 49 H -6.9690 1.9350 1.2680 H 1 UNK1 0.0712 50 H -6.6250 2.4310 -0.4060 H 1 UNK1 0.0712 51 H -7.4420 0.5150 -0.1960 H 1 UNK1 0.0665 52 H -6.0890 -3.4310 -1.0920 H 1 UNK1 0.0629 53 H -3.8020 -2.8150 -0.4430 H 1 UNK1 0.0627 54 H -0.2450 -0.1350 0.1390 H 1 UNK1 0.0462 55 H -0.0200 -2.9710 1.2470 H 1 UNK1 0.0280 56 H 0.3260 -2.4810 -0.4290 H 1 UNK1 0.0280 57 H 2.1030 -0.9540 0.3850 H 1 UNK1 0.0266 58 H 1.7570 -1.4440 2.0600 H 1 UNK1 0.0266 59 H 2.6740 -3.2990 -0.1830 H 1 UNK1 0.0288 60 H 2.3280 -3.7890 1.4920 H 1 UNK1 0.0288 61 H 5.3030 -5.6240 1.9350 H 1 UNK1 0.2951 62 H 4.2600 -1.5190 -0.5630 H 1 UNK1 0.1511 63 H 5.7010 0.2600 -1.0190 H 1 UNK1 0.1511 64 H 6.8200 4.0150 1.9520 H 1 UNK1 0.2951 65 H 10.5880 0.4220 -4.2480 H 1 UNK1 0.2951 66 H -4.5690 3.7760 -0.6800 H 1 UNK1 0.1488 67 H -6.5840 4.3520 1.2130 H 1 UNK1 0.0495 68 H -2.1450 -2.2240 0.0810 H 1 UNK1 0.1490 69 H -0.5910 -0.6260 1.8150 H 1 UNK1 0.0462 @BOND 1 32 30 2 2 31 30 1 3 30 6 1 4 24 23 2 5 6 33 1 6 6 29 1 7 33 5 am 8 26 25 1 9 26 27 1 10 23 25 am 11 23 22 1 12 28 29 1 13 28 27 1 14 21 22 ar 15 21 20 ar 16 5 35 am 17 5 34 2 18 35 1 1 19 22 16 ar 20 20 18 ar 21 1 2 1 22 1 36 1 23 16 15 1 24 16 17 ar 25 18 17 ar 26 18 19 1 27 2 3 1 28 3 4 1 29 15 14 1 30 8 4 2 31 36 7 2 32 36 37 1 33 4 38 1 34 11 10 1 35 12 10 am 36 12 13 1 37 14 13 1 38 10 9 2 39 1 39 1 40 2 40 1 41 2 41 1 42 3 42 1 43 3 43 1 44 6 44 1 45 11 45 1 46 11 46 1 47 11 47 1 48 13 48 1 49 14 49 1 50 14 50 1 51 17 51 1 52 20 52 1 53 21 53 1 54 26 54 1 55 27 55 1 56 27 56 1 57 28 57 1 58 28 58 1 59 29 59 1 60 29 60 1 61 31 61 1 62 33 62 1 63 35 63 1 64 37 64 1 65 38 65 1 66 12 66 1 67 13 67 1 68 25 68 1 69 26 69 1