@MOLECULE 29_7 65 68 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1000 5.3140 5.7630 C. 1 UNK1 -0.0571 2 C 0.0440 4.6230 4.5600 C. 1 UNK1 -0.0374 3 C 0.8730 5.1980 6.7550 C. 1 UNK1 -0.0256 4 C 1.9920 1.6190 0.4510 C. 1 UNK1 -0.0316 5 C -3.2730 2.9970 4.2260 C. 1 UNK1 0.0085 6 C -5.7900 4.1480 3.8760 C. 1 UNK1 0.0040 7 C 1.7110 0.9520 -0.7230 C. 1 UNK1 0.0042 8 C 0.7550 1.9500 1.0610 C. 1 UNK1 0.0610 9 C 2.1360 3.7010 5.3410 C. 1 UNK1 0.0971 10 C 1.1620 3.8170 4.3480 C. 1 UNK1 0.0559 11 C -3.8800 2.9770 2.9710 C. 1 UNK1 0.0876 12 C -3.9240 3.5920 5.3070 C. 1 UNK1 0.1409 13 C -5.1390 3.5530 2.7950 C. 1 UNK1 0.1450 14 C 1.9910 4.3910 6.5440 C. 1 UNK1 0.1377 15 C -5.1830 4.1680 5.1310 C. 1 UNK1 0.0861 16 C -0.2480 1.4670 0.2300 C. 1 UNK1 0.1455 17 C 0.3450 2.6030 2.2220 C. 1 UNK1 0.1459 18 C -1.8420 2.2150 1.5820 C. 1 UNK1 0.2322 19 C 3.3140 2.8650 5.1470 C. 1 UNK1 0.2543 20 C -3.0140 -0.7950 8.7060 C. 1 UNK1 -0.1036 21 C -0.7170 -1.0640 8.0550 C. 1 UNK1 -0.1036 22 C -5.4900 4.6520 0.7160 C. 1 UNK1 0.0789 23 C -2.4580 2.2360 8.3060 C. 1 UNK1 -0.0335 24 C -1.5340 1.0970 8.7160 C. 1 UNK1 -0.0883 25 C -2.4300 2.5090 6.8070 C. 1 UNK1 0.0880 26 N -1.5740 1.5650 0.4310 N. 1 UNK1 -0.1943 27 N -0.9770 2.7350 2.4810 N. 1 UNK1 -0.1943 28 N 0.3480 0.8650 -0.8460 N. 1 UNK1 -0.3456 29 N 3.2320 1.5340 5.5410 N. 1 UNK1 -0.3657 30 N 1.2880 3.1260 3.1250 N. 1 UNK1 -0.3387 31 N -3.2130 2.3730 1.8910 N. 1 UNK1 -0.3211 32 N -1.8630 -0.1410 8.0640 N. 1 UNK1 0.3760 33 O 4.3610 3.3270 4.6630 O.3 1 UNK1 -0.2677 34 O -5.7480 3.5450 1.5760 O.3 1 UNK1 -0.4930 35 O -3.3080 3.5960 6.5230 O.3 1 UNK1 -0.4905 36 F 2.9200 4.2880 7.5050 F 1 UNK1 -0.2046 37 Cl -6.0110 4.9100 6.4500 Cl 1 UNK1 -0.0796 38 H -0.9830 5.9510 5.9300 H 1 UNK1 0.0619 39 H -0.7250 4.7150 3.7760 H 1 UNK1 0.0638 40 H 0.7590 5.7430 7.7050 H 1 UNK1 0.0646 41 H 2.9950 1.8530 0.8430 H 1 UNK1 0.0640 42 H -2.2790 2.5420 4.3650 H 1 UNK1 0.0676 43 H -6.7840 4.6030 3.7370 H 1 UNK1 0.0671 44 H 2.4520 0.5580 -1.4360 H 1 UNK1 0.0807 45 H -3.2480 -1.7710 8.1650 H 1 UNK1 0.0023 46 H -3.9220 -0.1060 8.6850 H 1 UNK1 0.0023 47 H -2.7580 -1.0210 9.7940 H 1 UNK1 0.0023 48 H -1.0130 -2.0330 7.5310 H 1 UNK1 0.0023 49 H -0.3750 -1.2790 9.1210 H 1 UNK1 0.0023 50 H 0.1480 -0.5820 7.4890 H 1 UNK1 0.0023 51 H -6.0600 4.5140 -0.2620 H 1 UNK1 0.0660 52 H -4.3720 4.7410 0.5120 H 1 UNK1 0.0660 53 H -5.8410 5.6100 1.2220 H 1 UNK1 0.0660 54 H -2.1750 3.1830 8.8740 H 1 UNK1 0.0280 55 H -3.5200 1.9170 8.5700 H 1 UNK1 0.0280 56 H -1.5720 0.9580 9.8470 H 1 UNK1 0.0060 57 H -0.4790 1.3820 8.3890 H 1 UNK1 0.0060 58 H -2.7480 1.5800 6.2280 H 1 UNK1 0.0696 59 H -1.3700 2.7790 6.4860 H 1 UNK1 0.0696 60 H -0.1760 0.3920 -1.6670 H 1 UNK1 0.1668 61 H 2.3110 1.1500 5.9600 H 1 UNK1 0.1589 62 H 4.0880 0.8820 5.4280 H 1 UNK1 0.1589 63 H 2.3150 2.9670 2.8200 H 1 UNK1 0.1673 64 H -3.8780 1.9460 1.1510 H 1 UNK1 0.1689 65 H -2.1340 0.1110 7.0070 H 1 UNK1 -0.0826 @BOND 1 60 28 1 2 44 7 1 3 28 7 ar 4 28 16 ar 5 7 4 ar 6 51 22 1 7 16 26 ar 8 16 8 ar 9 26 18 ar 10 4 41 1 11 4 8 ar 12 52 22 1 13 22 53 1 14 22 34 1 15 8 17 ar 16 64 31 1 17 34 13 1 18 18 31 1 19 18 27 ar 20 31 11 1 21 17 27 ar 22 17 30 1 23 13 11 ar 24 13 6 ar 25 63 30 1 26 11 5 ar 27 30 10 1 28 43 6 1 29 39 2 1 30 6 15 ar 31 5 42 1 32 5 12 ar 33 10 2 ar 34 10 9 ar 35 2 1 ar 36 33 19 2 37 15 12 ar 38 15 37 1 39 19 9 1 40 19 29 am 41 12 35 1 42 9 14 ar 43 62 29 1 44 29 61 1 45 1 38 1 46 1 3 ar 47 58 25 1 48 59 25 1 49 35 25 1 50 14 3 ar 51 14 36 1 52 3 40 1 53 25 23 1 54 65 32 1 55 50 21 1 56 48 21 1 57 21 32 1 58 21 49 1 59 32 20 1 60 32 24 1 61 45 20 1 62 23 55 1 63 23 24 1 64 23 54 1 65 57 24 1 66 46 20 1 67 20 47 1 68 24 56 1 @MOLECULE 28_7 65 68 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0960 5.3010 5.7640 C. 1 UNK1 -0.0571 2 C 0.0480 4.6170 4.5570 C. 1 UNK1 -0.0374 3 C -5.1760 4.1490 5.1330 C. 1 UNK1 -0.0164 4 C -5.7840 4.1350 3.8780 C. 1 UNK1 -0.0145 5 C 0.8790 5.1820 6.7540 C. 1 UNK1 -0.0256 6 C 1.9980 1.6400 0.4290 C. 1 UNK1 -0.0316 7 C -3.2660 2.9840 4.2200 C. 1 UNK1 0.0071 8 C 1.7160 0.9780 -0.7470 C. 1 UNK1 0.0042 9 C 0.7610 1.9640 1.0430 C. 1 UNK1 0.0610 10 C 2.1430 3.6950 5.3300 C. 1 UNK1 0.0971 11 C 1.1680 3.8140 4.3400 C. 1 UNK1 0.0559 12 C -3.8750 2.9690 2.9650 C. 1 UNK1 0.0875 13 C -3.9170 3.5740 5.3040 C. 1 UNK1 0.1227 14 C -5.1330 3.5450 2.7940 C. 1 UNK1 0.1436 15 C 1.9990 4.3790 6.5370 C. 1 UNK1 0.1377 16 C -0.2430 1.4830 0.2110 C. 1 UNK1 0.1455 17 C 0.3500 2.6100 2.2080 C. 1 UNK1 0.1459 18 C -1.8370 2.2190 1.5700 C. 1 UNK1 0.2322 19 C 3.3240 2.8630 5.1300 C. 1 UNK1 0.2543 20 C -3.0440 -0.7930 8.7400 C. 1 UNK1 -0.1036 21 C -0.7330 -1.0500 8.1350 C. 1 UNK1 -0.1036 22 C -5.4880 4.6520 0.7190 C. 1 UNK1 0.0789 23 C -2.4990 2.2400 8.3360 C. 1 UNK1 -0.0335 24 C -1.5760 1.1090 8.7690 C. 1 UNK1 -0.0883 25 C -2.4440 2.5060 6.8360 C. 1 UNK1 0.0879 26 N -1.5680 1.5770 0.4150 N. 1 UNK1 -0.1943 27 N -0.9710 2.7360 2.4700 N. 1 UNK1 -0.1943 28 N 0.3530 0.8880 -0.8690 N. 1 UNK1 -0.3456 29 N 3.2450 1.5300 5.5170 N. 1 UNK1 -0.3657 30 N 1.2940 3.1300 3.1120 N. 1 UNK1 -0.3387 31 N -3.2070 2.3720 1.8810 N. 1 UNK1 -0.3211 32 N -1.8850 -0.1340 8.1170 N. 1 UNK1 0.3760 33 O 4.3680 3.3310 4.6470 O.3 1 UNK1 -0.2677 34 O -5.7440 3.5410 1.5760 O.3 1 UNK1 -0.4931 35 O -3.3240 3.5860 6.5290 O.3 1 UNK1 -0.4920 36 F 2.9290 4.2730 7.4960 F 1 UNK1 -0.2046 37 H -0.9810 5.9340 5.9360 H 1 UNK1 0.0619 38 H -0.7220 4.7110 3.7750 H 1 UNK1 0.0638 39 H -5.6890 4.6150 5.9880 H 1 UNK1 0.0655 40 H -6.7780 4.5890 3.7420 H 1 UNK1 0.0656 41 H 0.7650 5.7220 7.7070 H 1 UNK1 0.0646 42 H 3.0000 1.8740 0.8210 H 1 UNK1 0.0640 43 H -2.2720 2.5290 4.3560 H 1 UNK1 0.0676 44 H 2.4570 0.5900 -1.4640 H 1 UNK1 0.0807 45 H -3.2600 -1.7730 8.2000 H 1 UNK1 0.0023 46 H -3.9550 -0.1100 8.6990 H 1 UNK1 0.0023 47 H -2.8070 -1.0120 9.8340 H 1 UNK1 0.0023 48 H -1.0120 -2.0230 7.6110 H 1 UNK1 0.0023 49 H -0.4100 -1.2580 9.2080 H 1 UNK1 0.0023 50 H 0.1400 -0.5650 7.5840 H 1 UNK1 0.0023 51 H -6.0590 4.5180 -0.2590 H 1 UNK1 0.0660 52 H -4.3700 4.7420 0.5150 H 1 UNK1 0.0660 53 H -5.8400 5.6080 1.2300 H 1 UNK1 0.0660 54 H -2.2330 3.1920 8.9040 H 1 UNK1 0.0280 55 H -3.5640 1.9160 8.5800 H 1 UNK1 0.0280 56 H -1.6350 0.9750 9.9000 H 1 UNK1 0.0060 57 H -0.5170 1.3990 8.4610 H 1 UNK1 0.0060 58 H -2.7450 1.5720 6.2560 H 1 UNK1 0.0696 59 H -1.3800 2.7810 6.5350 H 1 UNK1 0.0696 60 H -0.1710 0.4180 -1.6920 H 1 UNK1 0.1668 61 H 2.3260 1.1410 5.9360 H 1 UNK1 0.1589 62 H 4.1030 0.8810 5.3990 H 1 UNK1 0.1589 63 H 2.3200 2.9750 2.8050 H 1 UNK1 0.1673 64 H -3.8720 1.9480 1.1400 H 1 UNK1 0.1689 65 H -2.1360 0.1110 7.0540 H 1 UNK1 -0.0826 @BOND 1 60 28 1 2 44 8 1 3 28 8 ar 4 28 16 ar 5 8 6 ar 6 51 22 1 7 16 26 ar 8 16 9 ar 9 26 18 ar 10 6 42 1 11 6 9 ar 12 52 22 1 13 22 53 1 14 22 34 1 15 9 17 ar 16 64 31 1 17 18 31 1 18 18 27 ar 19 34 14 1 20 31 12 1 21 17 27 ar 22 17 30 1 23 14 12 ar 24 14 4 ar 25 63 30 1 26 12 7 ar 27 30 11 1 28 40 4 1 29 38 2 1 30 4 3 ar 31 7 43 1 32 7 13 ar 33 11 2 ar 34 11 10 ar 35 2 1 ar 36 33 19 2 37 19 10 1 38 19 29 am 39 3 13 ar 40 3 39 1 41 13 35 1 42 10 15 ar 43 62 29 1 44 29 61 1 45 1 37 1 46 1 5 ar 47 58 25 1 48 35 25 1 49 59 25 1 50 15 5 ar 51 15 36 1 52 5 41 1 53 25 23 1 54 65 32 1 55 50 21 1 56 48 21 1 57 32 21 1 58 32 20 1 59 32 24 1 60 21 49 1 61 45 20 1 62 23 55 1 63 23 24 1 64 23 54 1 65 57 24 1 66 46 20 1 67 20 47 1 68 24 56 1 @MOLECULE 33_3 72 76 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0290 5.3330 5.7280 C. 1 UNK1 -0.0571 2 C 0.1020 4.6390 4.5250 C. 1 UNK1 -0.0374 3 C 0.9600 5.2260 6.7060 C. 1 UNK1 -0.0256 4 C 2.0080 1.6320 0.3980 C. 1 UNK1 -0.0316 5 C -3.2090 2.9940 4.2480 C. 1 UNK1 0.0085 6 C -5.7370 4.1290 3.9280 C. 1 UNK1 0.0040 7 C 1.7140 0.9590 -0.7680 C. 1 UNK1 0.0042 8 C 0.7780 1.9580 1.0250 C. 1 UNK1 0.0610 9 C 2.2110 3.7310 5.2790 C. 1 UNK1 0.0971 10 C 1.2220 3.8380 4.3000 C. 1 UNK1 0.0559 11 C -3.8330 2.9670 3.0010 C. 1 UNK1 0.0876 12 C -3.8490 3.5890 5.3350 C. 1 UNK1 0.1413 13 C -5.0970 3.5340 2.8410 C. 1 UNK1 0.1450 14 C 2.0790 4.4250 6.4810 C. 1 UNK1 0.1377 15 C -5.1130 4.1570 5.1750 C. 1 UNK1 0.0861 16 C -0.2340 1.4660 0.2100 C. 1 UNK1 0.1455 17 C 0.3810 2.6130 2.1900 C. 1 UNK1 0.1459 18 C -1.8130 2.2090 1.5830 C. 1 UNK1 0.2322 19 C 3.3910 2.9010 5.0710 C. 1 UNK1 0.2543 20 C -3.6020 2.1930 8.4530 C. 1 UNK1 -0.0307 21 C -1.3760 2.2280 7.3080 C. 1 UNK1 -0.0307 22 C -3.1630 0.9250 9.1840 C. 1 UNK1 -0.0873 23 C -1.0060 0.9580 8.0730 C. 1 UNK1 -0.0873 24 C -2.8850 2.3390 7.1140 C. 1 UNK1 0.0969 25 C -1.0980 -1.3860 12.3890 C. 1 UNK1 -0.0670 26 C -5.4840 4.6230 0.7630 C. 1 UNK1 0.0789 27 C -1.5330 -0.1540 11.6070 C. 1 UNK1 -0.0709 28 C -1.3040 -0.2980 10.1070 C. 1 UNK1 -0.0909 29 N -1.5570 1.5580 0.4310 N. 1 UNK1 -0.1943 30 N -0.9380 2.7370 2.4680 N. 1 UNK1 -0.1943 31 N 0.3500 0.8630 -0.8720 N. 1 UNK1 -0.3456 32 N -1.7040 0.8970 9.3650 N. 1 UNK1 0.3799 33 N 3.3220 1.5720 5.4700 N. 1 UNK1 -0.3657 34 N 1.3340 3.1440 3.0770 N. 1 UNK1 -0.3387 35 N -3.1740 2.3600 1.9100 N. 1 UNK1 -0.3211 36 O 4.4270 3.3680 4.5700 O.3 1 UNK1 -0.2677 37 O -3.2120 3.6020 6.5490 O.3 1 UNK1 -0.4874 38 O -5.7230 3.5180 1.6310 O.3 1 UNK1 -0.4930 39 F 3.0230 4.3300 7.4300 F 1 UNK1 -0.2046 40 Cl -5.9270 4.8990 6.5030 Cl 1 UNK1 -0.0796 41 H -0.9130 5.9660 5.9050 H 1 UNK1 0.0619 42 H -0.6780 4.7240 3.7520 H 1 UNK1 0.0638 43 H 0.8560 5.7740 7.6560 H 1 UNK1 0.0646 44 H 3.0150 1.8730 0.7750 H 1 UNK1 0.0640 45 H -2.2100 2.5460 4.3750 H 1 UNK1 0.0676 46 H -6.7350 4.5770 3.8020 H 1 UNK1 0.0671 47 H 2.4460 0.5670 -1.4910 H 1 UNK1 0.0807 48 H -3.3980 3.1070 9.1040 H 1 UNK1 0.0282 49 H -4.7200 2.1140 8.2490 H 1 UNK1 0.0282 50 H -0.8520 2.2390 6.2960 H 1 UNK1 0.0282 51 H -1.0320 3.1250 7.9230 H 1 UNK1 0.0282 52 H -3.5010 0.0040 8.6030 H 1 UNK1 0.0060 53 H -3.6500 0.9210 10.2150 H 1 UNK1 0.0060 54 H 0.1220 0.9180 8.2380 H 1 UNK1 0.0060 55 H -1.3290 0.0600 7.4500 H 1 UNK1 0.0060 56 H -3.2210 1.5050 6.4120 H 1 UNK1 0.0731 57 H -1.2940 -1.2190 13.5000 H 1 UNK1 0.0229 58 H 0.0070 -1.5970 12.2100 H 1 UNK1 0.0229 59 H -1.6990 -2.2870 12.0340 H 1 UNK1 0.0229 60 H -6.0660 4.4790 -0.2070 H 1 UNK1 0.0660 61 H -4.3690 4.7180 0.5430 H 1 UNK1 0.0660 62 H -5.8340 5.5810 1.2710 H 1 UNK1 0.0660 63 H -0.9770 0.7630 11.9940 H 1 UNK1 0.0245 64 H -2.6560 -0.0340 11.7650 H 1 UNK1 0.0245 65 H -1.8740 -1.2040 9.7150 H 1 UNK1 0.0059 66 H -0.1840 -0.4400 9.9460 H 1 UNK1 0.0059 67 H -0.1830 0.3850 -1.6840 H 1 UNK1 0.1668 68 H -1.4140 1.8020 9.9570 H 1 UNK1 -0.0818 69 H 2.4090 1.1840 5.9040 H 1 UNK1 0.1589 70 H 4.1800 0.9240 5.3470 H 1 UNK1 0.1589 71 H 2.3570 2.9900 2.7580 H 1 UNK1 0.1673 72 H -3.8470 1.9270 1.1810 H 1 UNK1 0.1689 @BOND 1 67 31 1 2 47 7 1 3 31 7 ar 4 31 16 ar 5 7 4 ar 6 60 26 1 7 16 29 ar 8 16 8 ar 9 4 44 1 10 4 8 ar 11 29 18 ar 12 61 26 1 13 26 62 1 14 26 38 1 15 8 17 ar 16 72 35 1 17 18 35 1 18 18 30 ar 19 38 13 1 20 35 11 1 21 17 30 ar 22 17 34 1 23 71 34 1 24 13 11 ar 25 13 6 ar 26 11 5 ar 27 34 10 1 28 42 2 1 29 46 6 1 30 6 15 ar 31 5 45 1 32 5 12 ar 33 10 2 ar 34 10 9 ar 35 2 1 ar 36 36 19 2 37 19 9 1 38 19 33 am 39 15 12 ar 40 15 40 1 41 9 14 ar 42 12 37 1 43 70 33 1 44 33 69 1 45 1 41 1 46 1 3 ar 47 50 21 1 48 56 24 1 49 14 3 ar 50 14 39 1 51 37 24 1 52 3 43 1 53 24 21 1 54 24 20 1 55 21 51 1 56 21 23 1 57 55 23 1 58 23 54 1 59 23 32 1 60 49 20 1 61 20 48 1 62 20 22 1 63 52 22 1 64 22 32 1 65 22 53 1 66 32 68 1 67 32 28 1 68 65 28 1 69 66 28 1 70 28 27 1 71 27 64 1 72 27 63 1 73 27 25 1 74 59 25 1 75 58 25 1 76 25 57 1 @MOLECULE 31_1 65 68 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.2110 5.1180 5.8760 C. 1 UNK1 -0.0571 2 C -0.0350 4.4980 4.6390 C. 1 UNK1 -0.0374 3 C 0.7310 4.9360 6.8880 C. 1 UNK1 -0.0256 4 C 2.0150 1.7230 0.4200 C. 1 UNK1 -0.0316 5 C -5.8490 4.1160 3.7560 C. 1 UNK1 -0.0115 6 C -3.3520 2.9230 4.1130 C. 1 UNK1 0.0073 7 C 1.7640 1.1280 -0.7980 C. 1 UNK1 0.0042 8 C 0.7620 2.0280 1.0110 C. 1 UNK1 0.0610 9 C 2.0260 3.5130 5.4260 C. 1 UNK1 0.0971 10 C -5.2800 4.0570 5.0280 C. 1 UNK1 -0.0052 11 C 1.0830 3.6960 4.4140 C. 1 UNK1 0.0559 12 C -3.9210 2.9820 2.8410 C. 1 UNK1 0.0875 13 C -5.1700 3.5790 2.6620 C. 1 UNK1 0.1438 14 C -4.0320 3.4600 5.2060 C. 1 UNK1 0.1255 15 C 1.8500 4.1330 6.6630 C. 1 UNK1 0.1377 16 C -0.2190 1.6040 0.1240 C. 1 UNK1 0.1455 17 C 0.3210 2.6160 2.1960 C. 1 UNK1 0.1459 18 C -1.8480 2.2840 1.4700 C. 1 UNK1 0.2322 19 C 3.2030 2.6800 5.2180 C. 1 UNK1 0.2543 20 C -6.0210 4.6370 6.1870 C. 1 UNK1 -0.0361 21 C -2.2150 0.1110 9.6750 C. 1 UNK1 -0.1034 22 C -0.4040 1.1810 8.5140 C. 1 UNK1 -0.1034 23 C -5.4510 4.7980 0.6400 C. 1 UNK1 0.0789 24 C -2.6600 1.9350 8.1750 C. 1 UNK1 -0.0562 25 C -2.6010 2.2860 6.7000 C. 1 UNK1 0.0750 26 N -1.5500 1.7020 0.2920 N. 1 UNK1 -0.1943 27 N -1.0060 2.7430 2.4240 N. 1 UNK1 -0.1943 28 N 0.4050 1.0600 -0.9670 N. 1 UNK1 -0.3456 29 N 3.1000 1.3290 5.5310 N. 1 UNK1 -0.3657 30 N 1.2410 3.0770 3.1560 N. 1 UNK1 -0.3387 31 N -3.2260 2.4370 1.7470 N. 1 UNK1 -0.3211 32 N -1.7970 0.7620 8.4420 N. 1 UNK1 0.3781 33 O 4.2670 3.1600 4.7940 O.3 1 UNK1 -0.2677 34 O -5.7430 3.6460 1.4270 O.3 1 UNK1 -0.4930 35 O -3.4620 3.3940 6.4420 O.3 1 UNK1 -0.4935 36 F 2.7490 3.9660 7.6440 F 1 UNK1 -0.2046 37 H -1.0940 5.7520 6.0540 H 1 UNK1 0.0619 38 H -0.7800 4.6420 3.8400 H 1 UNK1 0.0638 39 H 0.5930 5.4260 7.8650 H 1 UNK1 0.0646 40 H 3.0070 1.9240 0.8550 H 1 UNK1 0.0640 41 H -6.8340 4.5870 3.6150 H 1 UNK1 0.0658 42 H -2.3670 2.4520 4.2540 H 1 UNK1 0.0676 43 H 2.5230 0.7700 -1.5120 H 1 UNK1 0.0807 44 H -7.0110 5.0710 5.8270 H 1 UNK1 0.0279 45 H -5.3950 5.4460 6.6910 H 1 UNK1 0.0279 46 H -6.2270 3.8140 6.9490 H 1 UNK1 0.0279 47 H -1.5480 -0.7910 9.8760 H 1 UNK1 0.0023 48 H -3.3050 -0.2140 9.6000 H 1 UNK1 0.0023 49 H -2.1180 0.8490 10.5390 H 1 UNK1 0.0023 50 H 0.2560 0.2750 8.7190 H 1 UNK1 0.0023 51 H -0.2690 1.9610 9.3350 H 1 UNK1 0.0023 52 H -0.1010 1.6480 7.5200 H 1 UNK1 0.0023 53 H -5.9930 4.7230 -0.3600 H 1 UNK1 0.0660 54 H -4.3270 4.8890 0.4740 H 1 UNK1 0.0660 55 H -5.8100 5.7300 1.1910 H 1 UNK1 0.0660 56 H -3.7340 1.7120 8.4850 H 1 UNK1 0.0091 57 H -2.2850 2.8210 8.7860 H 1 UNK1 0.0091 58 H -2.9110 1.3900 6.0680 H 1 UNK1 0.0677 59 H -1.5320 2.5680 6.4240 H 1 UNK1 0.0677 60 H -0.0980 0.6410 -1.8300 H 1 UNK1 0.1668 61 H 2.1640 0.9290 5.8990 H 1 UNK1 0.1589 62 H 3.9550 0.6770 5.4050 H 1 UNK1 0.1589 63 H 2.2750 2.9270 2.8730 H 1 UNK1 0.1673 64 H -3.8720 2.0590 0.9640 H 1 UNK1 0.1689 65 H -1.8960 0.0230 7.6060 H 1 UNK1 -0.0825 @BOND 1 60 28 1 2 43 7 1 3 28 7 ar 4 28 16 ar 5 7 4 ar 6 53 23 1 7 16 26 ar 8 16 8 ar 9 26 18 ar 10 4 40 1 11 4 8 ar 12 54 23 1 13 23 55 1 14 23 34 1 15 64 31 1 16 8 17 ar 17 34 13 1 18 18 31 1 19 18 27 ar 20 31 12 1 21 17 27 ar 22 17 30 1 23 13 12 ar 24 13 5 ar 25 12 6 ar 26 63 30 1 27 30 11 1 28 41 5 1 29 5 10 ar 30 38 2 1 31 6 42 1 32 6 14 ar 33 11 2 ar 34 11 9 ar 35 2 1 ar 36 33 19 2 37 10 14 ar 38 10 20 1 39 14 35 1 40 19 9 1 41 19 29 am 42 62 29 1 43 9 15 ar 44 29 61 1 45 44 20 1 46 1 37 1 47 1 3 ar 48 58 25 1 49 20 45 1 50 20 46 1 51 59 25 1 52 35 25 1 53 15 3 ar 54 15 36 1 55 25 24 1 56 3 39 1 57 52 22 1 58 65 32 1 59 24 32 1 60 24 56 1 61 24 57 1 62 32 22 1 63 32 21 1 64 22 50 1 65 22 51 1 66 48 21 1 67 21 47 1 68 21 49 1 @MOLECULE 30_1 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1660 5.1940 5.8330 C. 1 UNK1 -0.0571 2 C -0.0040 4.5440 4.6100 C. 1 UNK1 -0.0374 3 C -5.2400 4.0960 5.0790 C. 1 UNK1 -0.0164 4 C -5.8260 4.1210 3.8140 C. 1 UNK1 -0.0145 5 C 0.7910 5.0410 6.8370 C. 1 UNK1 -0.0256 6 C 2.0000 1.6700 0.4350 C. 1 UNK1 -0.0316 7 C -3.3220 2.9430 4.1690 C. 1 UNK1 0.0071 8 C 1.7360 1.0440 -0.7640 C. 1 UNK1 0.0042 9 C 0.7550 1.9860 1.0360 C. 1 UNK1 0.0610 10 C 2.0710 3.5870 5.3940 C. 1 UNK1 0.0971 11 C 1.1140 3.7400 4.3900 C. 1 UNK1 0.0559 12 C -3.9080 2.9680 2.9030 C. 1 UNK1 0.0875 13 C -3.9880 3.5070 5.2570 C. 1 UNK1 0.1226 14 C -5.1600 3.5570 2.7260 C. 1 UNK1 0.1436 15 C 1.9090 4.2370 6.6170 C. 1 UNK1 0.1377 16 C -0.2370 1.5350 0.1730 C. 1 UNK1 0.1455 17 C 0.3270 2.6010 2.2110 C. 1 UNK1 0.1459 18 C -1.8500 2.2440 1.5230 C. 1 UNK1 0.2322 19 C 3.2490 2.7530 5.1910 C. 1 UNK1 0.2543 20 C -2.1520 0.3080 9.8260 C. 1 UNK1 -0.1034 21 C -0.3470 1.3510 8.6310 C. 1 UNK1 -0.1034 22 C -5.4700 4.7240 0.6770 C. 1 UNK1 0.0789 23 C -2.6070 2.0810 8.2700 C. 1 UNK1 -0.0562 24 C -2.5500 2.3870 6.7840 C. 1 UNK1 0.0750 25 N -1.5650 1.6320 0.3560 N. 1 UNK1 -0.1943 26 N -0.9980 2.7300 2.4530 N. 1 UNK1 -0.1943 27 N 0.3750 0.9660 -0.9130 N. 1 UNK1 -0.3456 28 N 3.1550 1.4100 5.5390 N. 1 UNK1 -0.3657 29 N 1.2580 3.0900 3.1460 N. 1 UNK1 -0.3387 30 N -3.2250 2.3970 1.8140 N. 1 UNK1 -0.3211 31 N -1.7370 0.9220 8.5720 N. 1 UNK1 0.3781 32 O 4.3050 3.2260 4.7410 O.3 1 UNK1 -0.2677 33 O -5.7490 3.5910 1.4970 O.3 1 UNK1 -0.4931 34 O -3.4180 3.4820 6.4920 O.3 1 UNK1 -0.4937 35 F 2.8220 4.0980 7.5890 F 1 UNK1 -0.2046 36 H -1.0490 5.8290 6.0070 H 1 UNK1 0.0619 37 H -0.7600 4.6650 3.8180 H 1 UNK1 0.0638 38 H -5.7660 4.5410 5.9390 H 1 UNK1 0.0655 39 H -6.8150 4.5860 3.6730 H 1 UNK1 0.0656 40 H 0.6630 5.5550 7.8020 H 1 UNK1 0.0646 41 H 2.9970 1.8860 0.8510 H 1 UNK1 0.0640 42 H -2.3330 2.4790 4.3090 H 1 UNK1 0.0676 43 H 2.4870 0.6700 -1.4780 H 1 UNK1 0.0807 44 H -1.4790 -0.5830 10.0540 H 1 UNK1 0.0023 45 H -3.2400 -0.0250 9.7610 H 1 UNK1 0.0023 46 H -2.0590 1.0730 10.6670 H 1 UNK1 0.0023 47 H 0.3180 0.4550 8.8640 H 1 UNK1 0.0023 48 H -0.2160 2.1570 9.4270 H 1 UNK1 0.0023 49 H -0.0470 1.7890 7.6230 H 1 UNK1 0.0023 50 H -6.0240 4.6220 -0.3140 H 1 UNK1 0.0660 51 H -4.3480 4.8130 0.4950 H 1 UNK1 0.0660 52 H -5.8250 5.6680 1.2090 H 1 UNK1 0.0660 53 H -3.6800 1.8620 8.5870 H 1 UNK1 0.0091 54 H -2.2370 2.9890 8.8520 H 1 UNK1 0.0091 55 H -2.8550 1.4690 6.1810 H 1 UNK1 0.0677 56 H -1.4830 2.6660 6.4990 H 1 UNK1 0.0677 57 H -0.1370 0.5240 -1.7580 H 1 UNK1 0.1668 58 H 2.2260 1.0160 5.9310 H 1 UNK1 0.1589 59 H 4.0120 0.7580 5.4190 H 1 UNK1 0.1589 60 H 2.2890 2.9370 2.8530 H 1 UNK1 0.1673 61 H -3.8790 1.9980 1.0500 H 1 UNK1 0.1689 62 H -1.8330 0.1570 7.7600 H 1 UNK1 -0.0825 @BOND 1 57 27 1 2 43 8 1 3 27 8 ar 4 27 16 ar 5 8 6 ar 6 50 22 1 7 16 25 ar 8 16 9 ar 9 25 18 ar 10 6 41 1 11 6 9 ar 12 51 22 1 13 22 52 1 14 22 33 1 15 9 17 ar 16 61 30 1 17 33 14 1 18 18 30 1 19 18 26 ar 20 30 12 1 21 17 26 ar 22 17 29 1 23 14 12 ar 24 14 4 ar 25 60 29 1 26 12 7 ar 27 29 11 1 28 39 4 1 29 4 3 ar 30 37 2 1 31 7 42 1 32 7 13 ar 33 11 2 ar 34 11 10 ar 35 2 1 ar 36 32 19 2 37 3 13 ar 38 3 38 1 39 19 10 1 40 19 28 am 41 13 34 1 42 10 15 ar 43 59 28 1 44 28 58 1 45 1 36 1 46 1 5 ar 47 55 24 1 48 34 24 1 49 56 24 1 50 15 5 ar 51 15 35 1 52 24 23 1 53 5 40 1 54 49 21 1 55 62 31 1 56 23 31 1 57 23 53 1 58 23 54 1 59 31 21 1 60 31 20 1 61 21 47 1 62 21 48 1 63 45 20 1 64 20 44 1 65 20 46 1 @MOLECULE 32_3 72 76 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1160 5.1180 5.8460 C. 1 UNK1 -0.0571 2 C 0.0410 4.5120 4.6000 C. 1 UNK1 -0.0374 3 C -5.1720 3.9120 5.1460 C. 1 UNK1 -0.0163 4 C -5.7810 3.9620 3.8920 C. 1 UNK1 -0.0145 5 C 0.8620 4.9580 6.8280 C. 1 UNK1 -0.0256 6 C 2.0430 1.8300 0.2990 C. 1 UNK1 -0.0316 7 C -3.2410 2.8410 4.1670 C. 1 UNK1 0.0071 8 C 1.7740 1.2350 -0.9150 C. 1 UNK1 0.0042 9 C 0.8010 2.0920 0.9310 C. 1 UNK1 0.0610 10 C 2.1540 3.5860 5.3160 C. 1 UNK1 0.0971 11 C 1.1750 3.7460 4.3350 C. 1 UNK1 0.0559 12 C -3.8490 2.8910 2.9120 C. 1 UNK1 0.0875 13 C -3.9020 3.3510 5.2830 C. 1 UNK1 0.1231 14 C -5.1190 3.4520 2.7750 C. 1 UNK1 0.1436 15 C 1.9970 4.1920 6.5620 C. 1 UNK1 0.1377 16 C -0.1940 1.6440 0.0710 C. 1 UNK1 0.1455 17 C 0.3790 2.6580 2.1330 C. 1 UNK1 0.1459 18 C -1.8000 2.2650 1.4710 C. 1 UNK1 0.2322 19 C 3.3490 2.7900 5.0660 C. 1 UNK1 0.2543 20 C -3.7290 1.7720 8.3180 C. 1 UNK1 -0.0307 21 C -1.4690 1.9160 7.2520 C. 1 UNK1 -0.0307 22 C -3.2900 0.4690 8.9840 C. 1 UNK1 -0.0873 23 C -1.0990 0.6080 7.9510 C. 1 UNK1 -0.0873 24 C -2.9730 2.0110 7.0150 C. 1 UNK1 0.0968 25 C -1.2860 -1.9970 12.1110 C. 1 UNK1 -0.0670 26 C -5.4950 4.6760 0.7710 C. 1 UNK1 0.0789 27 C -1.7190 -0.7280 11.3910 C. 1 UNK1 -0.0709 28 C -1.4380 -0.7760 9.8940 C. 1 UNK1 -0.0909 29 N -1.5210 1.6990 0.2800 N. 1 UNK1 -0.1943 30 N -0.9440 2.7430 2.4020 N. 1 UNK1 -0.1943 31 N 0.4120 1.1270 -1.0430 N. 1 UNK1 -0.3456 32 N -1.8380 0.4560 9.2120 N. 1 UNK1 0.3799 33 N 3.2970 1.4350 5.3710 N. 1 UNK1 -0.3657 34 N 1.3130 3.1400 3.0680 N. 1 UNK1 -0.3387 35 N -3.1670 2.3730 1.7900 N. 1 UNK1 -0.3211 36 O 4.3840 3.3060 4.6130 O.3 1 UNK1 -0.2677 37 O -3.3060 3.3010 6.5160 O.3 1 UNK1 -0.4889 38 O -5.7300 3.5100 1.5580 O.3 1 UNK1 -0.4931 39 F 2.9300 4.0450 7.5140 F 1 UNK1 -0.2046 40 H -1.0120 5.7240 6.0560 H 1 UNK1 0.0619 41 H -0.7320 4.6390 3.8250 H 1 UNK1 0.0638 42 H -5.6950 4.3150 6.0280 H 1 UNK1 0.0655 43 H -6.7830 4.4040 3.7830 H 1 UNK1 0.0656 44 H 0.7390 5.4370 7.8120 H 1 UNK1 0.0646 45 H 3.0420 2.0580 0.7050 H 1 UNK1 0.0640 46 H -2.2380 2.3990 4.2750 H 1 UNK1 0.0676 47 H 2.5210 0.9050 -1.6540 H 1 UNK1 0.0807 48 H -3.5640 2.6480 9.0290 H 1 UNK1 0.0282 49 H -4.8390 1.6860 8.0710 H 1 UNK1 0.0282 50 H -0.9130 1.9970 6.2600 H 1 UNK1 0.0282 51 H -1.1620 2.7780 7.9310 H 1 UNK1 0.0282 52 H -3.5910 -0.4200 8.3380 H 1 UNK1 0.0060 53 H -3.8100 0.3940 9.9960 H 1 UNK1 0.0060 54 H 0.0230 0.5770 8.1500 H 1 UNK1 0.0060 55 H -1.3840 -0.2560 7.2640 H 1 UNK1 0.0060 56 H -3.2690 1.2170 6.2530 H 1 UNK1 0.0731 57 H -1.5200 -1.9020 13.2230 H 1 UNK1 0.0229 58 H -0.1710 -2.1780 11.9570 H 1 UNK1 0.0229 59 H -1.8580 -2.8850 11.6820 H 1 UNK1 0.0229 60 H -6.0630 4.5910 -0.2140 H 1 UNK1 0.0660 61 H -4.3790 4.8010 0.5730 H 1 UNK1 0.0660 62 H -5.8650 5.5920 1.3390 H 1 UNK1 0.0660 63 H -1.1930 0.1730 11.8510 H 1 UNK1 0.0245 64 H -2.8480 -0.6370 11.5190 H 1 UNK1 0.0245 65 H -1.9780 -1.6660 9.4290 H 1 UNK1 0.0059 66 H -0.3110 -0.8880 9.7620 H 1 UNK1 0.0059 67 H -0.1030 0.6980 -1.8930 H 1 UNK1 0.1668 68 H -1.5840 1.3280 9.8670 H 1 UNK1 -0.0818 69 H 2.3850 1.0040 5.7650 H 1 UNK1 0.1589 70 H 4.1670 0.8110 5.2150 H 1 UNK1 0.1589 71 H 2.3420 3.0240 2.7520 H 1 UNK1 0.1673 72 H -3.8240 1.9810 1.0240 H 1 UNK1 0.1689 @BOND 1 67 31 1 2 47 8 1 3 31 8 ar 4 31 16 ar 5 8 6 ar 6 60 26 1 7 16 29 ar 8 16 9 ar 9 29 18 ar 10 6 45 1 11 6 9 ar 12 61 26 1 13 26 62 1 14 26 38 1 15 9 17 ar 16 72 35 1 17 18 35 1 18 18 30 ar 19 38 14 1 20 35 12 1 21 17 30 ar 22 17 34 1 23 71 34 1 24 14 12 ar 25 14 4 ar 26 12 7 ar 27 34 11 1 28 43 4 1 29 41 2 1 30 4 3 ar 31 7 46 1 32 7 13 ar 33 11 2 ar 34 11 10 ar 35 2 1 ar 36 36 19 2 37 19 10 1 38 19 33 am 39 3 13 ar 40 3 42 1 41 70 33 1 42 13 37 1 43 10 15 ar 44 33 69 1 45 1 40 1 46 1 5 ar 47 56 24 1 48 50 21 1 49 37 24 1 50 15 5 ar 51 15 39 1 52 5 44 1 53 24 21 1 54 24 20 1 55 21 51 1 56 21 23 1 57 55 23 1 58 23 54 1 59 23 32 1 60 49 20 1 61 20 22 1 62 20 48 1 63 52 22 1 64 22 32 1 65 22 53 1 66 32 68 1 67 32 28 1 68 65 28 1 69 66 28 1 70 28 27 1 71 27 64 1 72 27 63 1 73 27 25 1 74 59 25 1 75 58 25 1 76 25 57 1 @MOLECULE 23_1 67 71 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1240 5.2150 5.8220 C. 1 UNK1 -0.0571 2 C 0.0260 4.5580 4.6020 C. 1 UNK1 -0.0374 3 C 0.8440 5.0720 6.8160 C. 1 UNK1 -0.0256 4 C 1.9950 1.6640 0.4240 C. 1 UNK1 -0.0316 5 C -5.8180 4.1210 3.8540 C. 1 UNK1 -0.0127 6 C -3.2770 2.9410 4.2120 C. 1 UNK1 -0.0112 7 C 1.7200 1.0290 -0.7690 C. 1 UNK1 0.0042 8 C 0.7550 1.9790 1.0360 C. 1 UNK1 0.0610 9 C 2.1140 3.6130 5.3690 C. 1 UNK1 0.0971 10 C -5.2060 4.0860 5.0950 C. 1 UNK1 -0.0189 11 C -3.9450 3.5070 5.2870 C. 1 UNK1 0.0433 12 C 1.1450 3.7560 4.3750 C. 1 UNK1 0.0559 13 C -3.8860 2.9590 2.9530 C. 1 UNK1 0.0860 14 C -5.1480 3.5450 2.7750 C. 1 UNK1 0.1437 15 C 1.9630 4.2710 6.5890 C. 1 UNK1 0.1377 16 C -0.2440 1.5190 0.1870 C. 1 UNK1 0.1455 17 C 0.3390 2.6010 2.2120 C. 1 UNK1 0.1459 18 C -1.8450 2.2310 1.5500 C. 1 UNK1 0.2322 19 C 3.2920 2.7820 5.1590 C. 1 UNK1 0.2543 20 C -5.6950 4.6540 6.3880 C. 1 UNK1 -0.0080 21 C -4.6990 4.0290 7.3860 C. 1 UNK1 0.0226 22 C -0.9210 0.1600 7.1720 C. 1 UNK1 -0.1035 23 C -2.3200 -0.3740 9.0510 C. 1 UNK1 -0.1035 24 C -5.4630 4.6940 0.7160 C. 1 UNK1 0.0789 25 C -2.4520 2.8520 7.1820 C. 1 UNK1 0.0038 26 C -2.8920 1.4620 7.6110 C. 1 UNK1 -0.0733 27 N -1.5710 1.6130 0.3840 N. 1 UNK1 -0.1943 28 N -0.9840 2.7260 2.4680 N. 1 UNK1 -0.1943 29 N 0.3570 0.9460 -0.9020 N. 1 UNK1 -0.3456 30 N -3.5350 3.6110 6.6090 N. 1 UNK1 -0.3718 31 N 3.2070 1.4410 5.5160 N. 1 UNK1 -0.3657 32 N 1.2780 3.0990 3.1340 N. 1 UNK1 -0.3387 33 N -3.2100 2.3810 1.8540 N. 1 UNK1 -0.3211 34 N -1.8140 0.7150 8.2010 N. 1 UNK1 0.3771 35 O 4.3420 3.2560 4.6930 O.3 1 UNK1 -0.2677 36 O -5.7370 3.5670 1.5450 O.3 1 UNK1 -0.4930 37 F 2.8860 4.1410 7.5530 F 1 UNK1 -0.2046 38 H -1.0080 5.8480 6.0020 H 1 UNK1 0.0619 39 H -0.7380 4.6710 3.8170 H 1 UNK1 0.0638 40 H 0.7250 5.5920 7.7800 H 1 UNK1 0.0646 41 H 2.9960 1.8870 0.8270 H 1 UNK1 0.0640 42 H -6.8070 4.5890 3.7220 H 1 UNK1 0.0658 43 H -2.2840 2.4840 4.3470 H 1 UNK1 0.0660 44 H 2.4640 0.6540 -1.4890 H 1 UNK1 0.0807 45 H -6.7680 4.3400 6.6090 H 1 UNK1 0.0331 46 H -5.7280 5.7930 6.4140 H 1 UNK1 0.0331 47 H -5.1680 3.1380 7.9210 H 1 UNK1 0.0491 48 H -4.4040 4.7790 8.1910 H 1 UNK1 0.0491 49 H -0.0800 -0.4250 7.6730 H 1 UNK1 0.0023 50 H -0.4910 0.9980 6.5290 H 1 UNK1 0.0023 51 H -1.5150 -0.5420 6.4980 H 1 UNK1 0.0023 52 H -1.4410 -0.9450 9.5010 H 1 UNK1 0.0023 53 H -2.9760 -1.0790 8.4400 H 1 UNK1 0.0023 54 H -2.9500 0.0680 9.8910 H 1 UNK1 0.0023 55 H -6.0150 4.5810 -0.2740 H 1 UNK1 0.0660 56 H -4.3410 4.7860 0.5340 H 1 UNK1 0.0660 57 H -5.8220 5.6400 1.2400 H 1 UNK1 0.0660 58 H -1.5980 2.7720 6.4320 H 1 UNK1 0.0469 59 H -2.1020 3.4050 8.1150 H 1 UNK1 0.0469 60 H -3.3100 0.8950 6.7150 H 1 UNK1 0.0076 61 H -3.7010 1.5850 8.4040 H 1 UNK1 0.0076 62 H -0.1620 0.4960 -1.7380 H 1 UNK1 0.1668 63 H 2.2840 1.0460 5.9200 H 1 UNK1 0.1589 64 H 4.0640 0.7920 5.3900 H 1 UNK1 0.1589 65 H 2.3060 2.9470 2.8300 H 1 UNK1 0.1673 66 H -3.8710 1.9750 1.1000 H 1 UNK1 0.1689 67 H -1.2330 1.4300 8.8370 H 1 UNK1 -0.0826 @BOND 1 62 29 1 2 44 7 1 3 29 7 ar 4 29 16 ar 5 7 4 ar 6 55 24 1 7 16 27 ar 8 16 8 ar 9 27 18 ar 10 4 41 1 11 4 8 ar 12 56 24 1 13 24 57 1 14 24 36 1 15 8 17 ar 16 66 33 1 17 36 14 1 18 18 33 1 19 18 28 ar 20 33 13 1 21 17 28 ar 22 17 32 1 23 14 13 ar 24 14 5 ar 25 65 32 1 26 13 6 ar 27 32 12 1 28 42 5 1 29 39 2 1 30 5 10 ar 31 6 43 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 35 19 2 37 10 11 ar 38 10 20 1 39 19 9 1 40 19 31 am 41 11 30 1 42 9 15 ar 43 64 31 1 44 31 63 1 45 1 38 1 46 1 3 ar 47 20 46 1 48 20 45 1 49 20 21 1 50 58 25 1 51 51 22 1 52 50 22 1 53 15 3 ar 54 15 37 1 55 30 25 1 56 30 21 1 57 60 26 1 58 3 40 1 59 22 49 1 60 22 34 1 61 25 26 1 62 25 59 1 63 21 47 1 64 21 48 1 65 26 34 1 66 26 61 1 67 34 67 1 68 34 23 1 69 53 23 1 70 23 52 1 71 23 54 1 @MOLECULE 21_37 74 79 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.3410 4.7810 6.0360 C. 1 UNK1 -0.0571 2 C -0.1330 4.2640 4.7570 C. 1 UNK1 -0.0374 3 C 0.5690 4.5050 7.0570 C. 1 UNK1 -0.0256 4 C 2.0230 1.8260 0.3850 C. 1 UNK1 -0.0316 5 C -5.9350 4.0270 3.6550 C. 1 UNK1 -0.0127 6 C -3.4320 2.7700 4.0090 C. 1 UNK1 -0.0108 7 C 1.8040 1.3370 -0.8850 C. 1 UNK1 0.0042 8 C 0.7550 2.0950 0.9620 C. 1 UNK1 0.0610 9 C 1.8950 3.1950 5.5210 C. 1 UNK1 0.0971 10 C -5.3950 3.8490 4.9190 C. 1 UNK1 -0.0185 11 C -4.1570 3.2280 5.0990 C. 1 UNK1 0.0500 12 C 0.9860 3.4710 4.5000 C. 1 UNK1 0.0559 13 C -3.9700 2.9450 2.7300 C. 1 UNK1 0.0860 14 C -5.2130 3.5690 2.5540 C. 1 UNK1 0.1437 15 C 1.6870 3.7120 6.7990 C. 1 UNK1 0.1377 16 C -0.2020 1.7560 0.0140 C. 1 UNK1 0.1455 17 C 0.2830 2.5870 2.1780 C. 1 UNK1 0.1459 18 C -1.8660 2.3400 1.3630 C. 1 UNK1 0.2322 19 C 3.0720 2.3690 5.2800 C. 1 UNK1 0.2543 20 C -2.6880 2.6260 7.0200 C. 1 UNK1 0.2260 21 C -5.9990 4.2630 6.2210 C. 1 UNK1 -0.0075 22 C -4.9430 3.8010 7.2300 C. 1 UNK1 0.0304 23 C -2.0080 -0.1790 9.5090 C. 1 UNK1 -0.0665 24 C 0.1740 0.2260 8.5750 C. 1 UNK1 -0.0665 25 C -1.8920 -1.6370 9.0730 C. 1 UNK1 0.0329 26 C 0.2380 -1.2410 8.1610 C. 1 UNK1 0.0329 27 C -5.4050 4.9440 0.6230 C. 1 UNK1 0.0789 28 C -2.6030 2.7020 8.5260 C. 1 UNK1 0.0118 29 C -1.3110 2.0760 9.0110 C. 1 UNK1 -0.0819 30 N -1.5360 1.8530 0.1490 N. 1 UNK1 -0.1943 31 N -1.0500 2.7090 2.3760 N. 1 UNK1 -0.1943 32 N 0.4500 1.2980 -1.1000 N. 1 UNK1 -0.3456 33 N -3.8390 3.1740 6.4720 N. 1 UNK1 -0.3116 34 N -1.2240 0.6750 8.6050 N. 1 UNK1 0.3830 35 N 2.9480 0.9980 5.4750 N. 1 UNK1 -0.3657 36 N 1.1770 2.9570 3.2000 N. 1 UNK1 -0.3387 37 N -3.2420 2.4820 1.6090 N. 1 UNK1 -0.3211 38 O 4.1520 2.8720 4.9280 O.3 1 UNK1 -0.2677 39 O -1.7670 2.1030 6.3910 O.3 1 UNK1 -0.2728 40 O -0.5240 -2.0460 9.0610 O.3 1 UNK1 -0.3834 41 O -5.7360 3.7370 1.3050 O.3 1 UNK1 -0.4930 42 F 2.5540 3.4540 7.7890 F 1 UNK1 -0.2046 43 H -1.2240 5.4070 6.2400 H 1 UNK1 0.0619 44 H -0.8510 4.4820 3.9510 H 1 UNK1 0.0638 45 H 0.4040 4.9140 8.0660 H 1 UNK1 0.0646 46 H 3.0030 1.9800 0.8640 H 1 UNK1 0.0640 47 H -6.9130 4.5180 3.5230 H 1 UNK1 0.0658 48 H -2.4550 2.2800 4.1470 H 1 UNK1 0.0660 49 H 2.5820 1.0310 -1.6030 H 1 UNK1 0.0807 50 H -7.0020 3.7510 6.3990 H 1 UNK1 0.0331 51 H -6.2320 5.3780 6.2820 H 1 UNK1 0.0331 52 H -5.3930 3.0590 7.9700 H 1 UNK1 0.0496 53 H -4.5550 4.6890 7.8310 H 1 UNK1 0.0496 54 H -1.6410 -0.0580 10.5810 H 1 UNK1 0.0081 55 H -3.1030 0.1370 9.4610 H 1 UNK1 0.0081 56 H 0.7780 0.8670 7.8510 H 1 UNK1 0.0081 57 H 0.6220 0.3370 9.6180 H 1 UNK1 0.0081 58 H -2.3510 -1.7740 8.0380 H 1 UNK1 0.0541 59 H -2.4600 -2.2860 9.8190 H 1 UNK1 0.0541 60 H 1.3210 -1.5960 8.1400 H 1 UNK1 0.0541 61 H -0.2050 -1.3440 7.1160 H 1 UNK1 0.0541 62 H -5.9060 4.9520 -0.4010 H 1 UNK1 0.0660 63 H -4.2740 5.0370 0.5100 H 1 UNK1 0.0660 64 H -5.7810 5.8330 1.2300 H 1 UNK1 0.0660 65 H -3.4960 2.1720 8.9970 H 1 UNK1 0.0342 66 H -2.6190 3.7980 8.8390 H 1 UNK1 0.0342 67 H -1.2400 2.1590 10.1460 H 1 UNK1 0.0064 68 H -0.4410 2.6410 8.5380 H 1 UNK1 0.0064 69 H -0.0290 0.9570 -2.0090 H 1 UNK1 0.1668 70 H -1.6500 0.5900 7.5730 H 1 UNK1 -0.0816 71 H 1.9980 0.5790 5.7810 H 1 UNK1 0.1589 72 H 3.8010 0.3500 5.3210 H 1 UNK1 0.1589 73 H 2.2180 2.8190 2.9360 H 1 UNK1 0.1673 74 H -3.8670 2.1780 0.7790 H 1 UNK1 0.1689 @BOND 1 69 32 1 2 49 7 1 3 32 7 ar 4 32 16 ar 5 7 4 ar 6 62 27 1 7 16 30 ar 8 16 8 ar 9 30 18 ar 10 4 46 1 11 4 8 ar 12 63 27 1 13 27 64 1 14 27 41 1 15 74 37 1 16 8 17 ar 17 41 14 1 18 18 37 1 19 18 31 ar 20 37 13 1 21 17 31 ar 22 17 36 1 23 14 13 ar 24 14 5 ar 25 13 6 ar 26 73 36 1 27 36 12 1 28 47 5 1 29 5 10 ar 30 44 2 1 31 6 48 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 10 11 ar 37 10 21 1 38 38 19 2 39 11 33 1 40 19 35 am 41 19 9 1 42 72 35 1 43 35 71 1 44 9 15 ar 45 1 43 1 46 1 3 ar 47 21 51 1 48 21 50 1 49 21 22 1 50 39 20 2 51 33 20 am 52 33 22 1 53 15 3 ar 54 15 42 1 55 20 28 1 56 3 45 1 57 61 26 1 58 22 53 1 59 22 52 1 60 70 34 1 61 56 24 1 62 58 25 1 63 60 26 1 64 26 24 1 65 26 40 1 66 28 66 1 67 28 65 1 68 28 29 1 69 68 29 1 70 24 34 1 71 24 57 1 72 34 29 1 73 34 23 1 74 29 67 1 75 40 25 1 76 25 23 1 77 25 59 1 78 55 23 1 79 23 54 1 @MOLECULE 18_3 71 76 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0670 5.3920 5.6930 C. 1 UNK1 -0.0571 2 C 0.0830 4.6910 4.4970 C. 1 UNK1 -0.0374 3 C 0.8520 5.2120 6.7270 C. 1 UNK1 -0.0256 4 C 2.0030 1.5520 0.4760 C. 1 UNK1 -0.0316 5 C -5.8080 3.7610 4.0820 C. 1 UNK1 -0.0127 6 C -3.5260 2.1000 4.0170 C. 1 UNK1 -0.0108 7 C 1.7290 0.9030 -0.7100 C. 1 UNK1 0.0042 8 C 0.7650 1.9680 1.0300 C. 1 UNK1 0.0610 9 C 2.0710 3.6290 5.3690 C. 1 UNK1 0.0971 10 C -5.3960 3.0660 5.2080 C. 1 UNK1 -0.0185 11 C -4.2680 2.2430 5.1810 C. 1 UNK1 0.0499 12 C 1.1520 3.8100 4.3350 C. 1 UNK1 0.0559 13 C -3.9360 2.7980 2.8760 C. 1 UNK1 0.0860 14 C -5.0690 3.6230 2.9080 C. 1 UNK1 0.1437 15 C 1.9210 4.3310 6.5650 C. 1 UNK1 0.1377 16 C -0.2310 1.5530 0.1550 C. 1 UNK1 0.1455 17 C 0.3490 2.6500 2.1730 C. 1 UNK1 0.1459 18 C -1.8290 2.4100 1.4360 C. 1 UNK1 0.2322 19 C 3.1970 2.7150 5.2270 C. 1 UNK1 0.2543 20 C -3.0440 0.7820 6.7870 C. 1 UNK1 0.2113 21 C -6.0400 3.0750 6.5550 C. 1 UNK1 -0.0075 22 C -5.1350 2.1300 7.3530 C. 1 UNK1 0.0303 23 C -1.6220 -0.8470 9.7710 C. 1 UNK1 -0.0658 24 C -0.9820 1.3050 8.9010 C. 1 UNK1 -0.0658 25 C -0.1680 -1.0890 10.1640 C. 1 UNK1 0.0329 26 C 0.4570 1.0120 9.3130 C. 1 UNK1 0.0329 27 C -4.9280 5.6080 1.6060 C. 1 UNK1 0.0789 28 C -3.0680 0.3030 8.2190 C. 1 UNK1 -0.0089 29 N -1.5550 1.7410 0.2980 N. 1 UNK1 -0.1943 30 N -0.9710 2.8720 2.3730 N. 1 UNK1 -0.1943 31 N 0.3700 0.9090 -0.8940 N. 1 UNK1 -0.3456 32 N -4.0680 1.6560 6.4480 N. 1 UNK1 -0.3131 33 N -1.6820 0.0470 8.6060 N. 1 UNK1 0.3885 34 N 3.0060 1.3930 5.6160 N. 1 UNK1 -0.3657 35 N 1.2850 3.1090 3.1170 N. 1 UNK1 -0.3387 36 N -3.1900 2.6610 1.6820 N. 1 UNK1 -0.3211 37 O 4.2930 3.1030 4.7910 O.3 1 UNK1 -0.2677 38 O -2.1540 0.3860 6.0340 O.3 1 UNK1 -0.2748 39 O 0.4830 0.1500 10.4510 O.3 1 UNK1 -0.3834 40 O -5.4660 4.3010 1.7930 O.3 1 UNK1 -0.4930 41 F 2.7960 4.1660 7.5670 F 1 UNK1 -0.2046 42 H -0.9110 6.0880 5.8210 H 1 UNK1 0.0619 43 H -0.6420 4.8330 3.6800 H 1 UNK1 0.0638 44 H 0.7330 5.7660 7.6720 H 1 UNK1 0.0646 45 H 3.0000 1.7180 0.9120 H 1 UNK1 0.0640 46 H -6.7000 4.4080 4.1130 H 1 UNK1 0.0658 47 H -2.6360 1.4520 3.9920 H 1 UNK1 0.0660 48 H 2.4720 0.4580 -1.3900 H 1 UNK1 0.0807 49 H -7.1120 2.6900 6.5100 H 1 UNK1 0.0331 50 H -6.1290 4.1160 7.0120 H 1 UNK1 0.0331 51 H -5.7350 1.2500 7.7610 H 1 UNK1 0.0496 52 H -4.6820 2.6770 8.2450 H 1 UNK1 0.0496 53 H -2.1960 -0.3930 10.6460 H 1 UNK1 0.0081 54 H -2.1030 -1.8440 9.4980 H 1 UNK1 0.0081 55 H -0.9990 1.9880 7.9880 H 1 UNK1 0.0081 56 H -1.5140 1.8340 9.7600 H 1 UNK1 0.0081 57 H 0.3790 -1.6330 9.3250 H 1 UNK1 0.0541 58 H -0.1470 -1.7370 11.1020 H 1 UNK1 0.0541 59 H 1.0040 1.9850 9.5470 H 1 UNK1 0.0541 60 H 0.9850 0.4900 8.4480 H 1 UNK1 0.0541 61 H -5.3420 6.0550 0.6420 H 1 UNK1 0.0660 62 H -3.7900 5.5630 1.5630 H 1 UNK1 0.0660 63 H -5.2300 6.2670 2.4850 H 1 UNK1 0.0660 64 H -3.6950 -0.6440 8.3170 H 1 UNK1 0.0154 65 H -3.5400 1.0870 8.9000 H 1 UNK1 0.0154 66 H -0.1480 0.4710 -1.7380 H 1 UNK1 0.1668 67 H -1.1720 -0.4530 7.7440 H 1 UNK1 -0.0809 68 H 2.0440 1.0740 5.9930 H 1 UNK1 0.1589 69 H 3.8210 0.6840 5.5400 H 1 UNK1 0.1589 70 H 2.3110 2.8790 2.8580 H 1 UNK1 0.1673 71 H -3.7830 2.7700 0.7830 H 1 UNK1 0.1689 @BOND 1 66 31 1 2 48 7 1 3 31 7 ar 4 31 16 ar 5 7 4 ar 6 16 29 ar 7 16 8 ar 8 29 18 ar 9 4 45 1 10 4 8 ar 11 61 27 1 12 71 36 1 13 8 17 ar 14 18 36 1 15 18 30 ar 16 62 27 1 17 27 40 1 18 27 63 1 19 36 13 1 20 40 14 1 21 17 30 ar 22 17 35 1 23 70 35 1 24 13 14 ar 25 13 6 ar 26 14 5 ar 27 35 12 1 28 43 2 1 29 47 6 1 30 6 11 ar 31 5 46 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 37 19 2 37 11 10 ar 38 11 32 1 39 10 21 1 40 19 9 1 41 19 34 am 42 9 15 ar 43 69 34 1 44 34 68 1 45 1 42 1 46 1 3 ar 47 38 20 2 48 32 20 am 49 32 22 1 50 49 21 1 51 21 50 1 52 21 22 1 53 15 3 ar 54 15 41 1 55 3 44 1 56 20 28 1 57 22 51 1 58 22 52 1 59 67 33 1 60 55 24 1 61 28 64 1 62 28 33 1 63 28 65 1 64 60 26 1 65 33 24 1 66 33 23 1 67 24 26 1 68 24 56 1 69 26 59 1 70 26 39 1 71 57 25 1 72 54 23 1 73 23 25 1 74 23 53 1 75 25 39 1 76 25 58 1 @MOLECULE 19_6 82 87 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0660 5.3920 5.6920 C. 1 UNK1 -0.0571 2 C 0.0840 4.6910 4.4950 C. 1 UNK1 -0.0374 3 C 0.8520 5.2120 6.7260 C. 1 UNK1 -0.0256 4 C 2.0030 1.5530 0.4730 C. 1 UNK1 -0.0316 5 C -5.8080 3.7610 4.0800 C. 1 UNK1 -0.0127 6 C -3.5260 2.1000 4.0150 C. 1 UNK1 -0.0108 7 C 1.7290 0.9040 -0.7120 C. 1 UNK1 0.0042 8 C 0.7660 1.9690 1.0280 C. 1 UNK1 0.0610 9 C 2.0710 3.6300 5.3670 C. 1 UNK1 0.0971 10 C -5.3950 3.0650 5.2070 C. 1 UNK1 -0.0185 11 C -4.2670 2.2430 5.1790 C. 1 UNK1 0.0499 12 C 1.1530 3.8100 4.3330 C. 1 UNK1 0.0559 13 C -3.9350 2.7980 2.8750 C. 1 UNK1 0.0860 14 C -5.0680 3.6230 2.9060 C. 1 UNK1 0.1437 15 C 1.9210 4.3310 6.5630 C. 1 UNK1 0.1377 16 C -0.2310 1.5540 0.1530 C. 1 UNK1 0.1455 17 C 0.3490 2.6510 2.1710 C. 1 UNK1 0.1459 18 C -1.8280 2.4100 1.4340 C. 1 UNK1 0.2322 19 C 3.1970 2.7150 5.2250 C. 1 UNK1 0.2543 20 C -3.0430 0.7810 6.7850 C. 1 UNK1 0.2113 21 C -6.0400 3.0740 6.5540 C. 1 UNK1 -0.0075 22 C -5.1350 2.1290 7.3520 C. 1 UNK1 0.0303 23 C -0.9980 1.2980 8.9540 C. 1 UNK1 -0.1054 24 C -1.6180 -0.9020 9.7230 C. 1 UNK1 -0.1054 25 C 0.4540 1.0320 9.3640 C. 1 UNK1 -0.1057 26 C -0.1660 -1.1690 10.1320 C. 1 UNK1 -0.1057 27 C 1.9220 -1.1750 12.0160 C. 1 UNK1 -0.0777 28 C 2.5530 1.1460 11.2670 C. 1 UNK1 -0.0777 29 C -4.9280 5.6080 1.6050 C. 1 UNK1 0.0789 30 C -3.0670 0.3020 8.2170 C. 1 UNK1 -0.0093 31 C 1.9010 -0.1720 10.8720 C. 1 UNK1 -0.0840 32 N -1.5540 1.7420 0.2960 N. 1 UNK1 -0.1943 33 N -0.9700 2.8720 2.3720 N. 1 UNK1 -0.1943 34 N 0.3700 0.9100 -0.8960 N. 1 UNK1 -0.3456 35 N -4.0670 1.6550 6.4460 N. 1 UNK1 -0.3131 36 N -1.6810 0.0470 8.6040 N. 1 UNK1 0.3832 37 N 0.5160 0.0830 10.4830 N. 1 UNK1 0.3789 38 N 3.0070 1.3940 5.6130 N. 1 UNK1 -0.3657 39 N 1.2860 3.1100 3.1150 N. 1 UNK1 -0.3387 40 N -3.1900 2.6610 1.6810 N. 1 UNK1 -0.3211 41 O 4.2930 3.1040 4.7880 O.3 1 UNK1 -0.2677 42 O -2.1530 0.3860 6.0320 O.3 1 UNK1 -0.2748 43 O -5.4660 4.3010 1.7920 O.3 1 UNK1 -0.4930 44 F 2.7970 4.1660 7.5650 F 1 UNK1 -0.2046 45 H -0.9100 6.0880 5.8200 H 1 UNK1 0.0619 46 H -0.6420 4.8340 3.6790 H 1 UNK1 0.0638 47 H 0.7340 5.7660 7.6710 H 1 UNK1 0.0646 48 H 3.0010 1.7190 0.9100 H 1 UNK1 0.0640 49 H -6.6990 4.4070 4.1120 H 1 UNK1 0.0658 50 H -2.6350 1.4520 3.9900 H 1 UNK1 0.0660 51 H 2.4720 0.4590 -1.3930 H 1 UNK1 0.0807 52 H -7.1120 2.6890 6.5090 H 1 UNK1 0.0331 53 H -6.1280 4.1150 7.0110 H 1 UNK1 0.0331 54 H -5.7340 1.2490 7.7590 H 1 UNK1 0.0496 55 H -4.6820 2.6760 8.2440 H 1 UNK1 0.0496 56 H -1.0280 2.0190 8.0720 H 1 UNK1 0.0041 57 H -1.5410 1.7670 9.8410 H 1 UNK1 0.0041 58 H -2.2060 -0.4960 10.6120 H 1 UNK1 0.0041 59 H -2.0830 -1.8870 9.3850 H 1 UNK1 0.0041 60 H 0.9640 2.0090 9.6530 H 1 UNK1 0.0041 61 H 1.0000 0.5730 8.4750 H 1 UNK1 0.0041 62 H 0.3890 -1.6900 9.2830 H 1 UNK1 0.0041 63 H -0.1690 -1.8450 11.0490 H 1 UNK1 0.0041 64 H 3.0000 -1.3790 12.3250 H 1 UNK1 0.0214 65 H 1.4120 -2.1440 11.7000 H 1 UNK1 0.0214 66 H 1.3530 -0.7420 12.9040 H 1 UNK1 0.0214 67 H 3.6350 0.9590 11.5720 H 1 UNK1 0.0214 68 H 1.9780 1.6280 12.1250 H 1 UNK1 0.0214 69 H 2.5320 1.8560 10.3750 H 1 UNK1 0.0214 70 H -5.3420 6.0560 0.6410 H 1 UNK1 0.0660 71 H -3.7900 5.5640 1.5620 H 1 UNK1 0.0660 72 H -5.2300 6.2670 2.4840 H 1 UNK1 0.0660 73 H -3.6940 -0.6450 8.3150 H 1 UNK1 0.0154 74 H -3.5390 1.0860 8.8980 H 1 UNK1 0.0154 75 H 2.4920 -0.6150 10.0040 H 1 UNK1 0.0089 76 H -0.1480 0.4720 -1.7400 H 1 UNK1 0.1668 77 H -1.1550 -0.4090 7.7260 H 1 UNK1 -0.0813 78 H -0.0110 0.5380 11.3610 H 1 UNK1 -0.0816 79 H 2.0440 1.0740 5.9910 H 1 UNK1 0.1589 80 H 3.8220 0.6850 5.5380 H 1 UNK1 0.1589 81 H 2.3110 2.8800 2.8560 H 1 UNK1 0.1673 82 H -3.7820 2.7700 0.7820 H 1 UNK1 0.1689 @BOND 1 76 34 1 2 51 7 1 3 34 7 ar 4 34 16 ar 5 7 4 ar 6 16 32 ar 7 16 8 ar 8 32 18 ar 9 4 48 1 10 4 8 ar 11 70 29 1 12 82 40 1 13 8 17 ar 14 18 40 1 15 18 33 ar 16 71 29 1 17 29 43 1 18 29 72 1 19 40 13 1 20 43 14 1 21 17 33 ar 22 17 39 1 23 81 39 1 24 13 14 ar 25 13 6 ar 26 14 5 ar 27 39 12 1 28 46 2 1 29 50 6 1 30 6 11 ar 31 5 49 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 41 19 2 37 11 10 ar 38 11 35 1 39 10 21 1 40 19 9 1 41 19 38 am 42 9 15 ar 43 80 38 1 44 38 79 1 45 1 45 1 46 1 3 ar 47 42 20 2 48 35 20 am 49 35 22 1 50 52 21 1 51 21 53 1 52 21 22 1 53 15 3 ar 54 15 44 1 55 3 47 1 56 20 30 1 57 22 54 1 58 22 55 1 59 77 36 1 60 56 23 1 61 30 73 1 62 30 36 1 63 30 74 1 64 61 25 1 65 36 23 1 66 36 24 1 67 23 25 1 68 23 57 1 69 62 26 1 70 25 60 1 71 25 37 1 72 59 24 1 73 24 26 1 74 24 58 1 75 75 31 1 76 26 37 1 77 26 63 1 78 69 28 1 79 37 31 1 80 37 78 1 81 31 28 1 82 31 27 1 83 28 67 1 84 28 68 1 85 65 27 1 86 27 64 1 87 27 66 1 @MOLECULE 14_6 70 75 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0670 5.3920 5.6910 C. 1 UNK1 -0.0571 2 C 0.0840 4.6910 4.4950 C. 1 UNK1 -0.0374 3 C 0.8520 5.2120 6.7260 C. 1 UNK1 -0.0256 4 C 2.0030 1.5530 0.4740 C. 1 UNK1 -0.0316 5 C -5.8080 3.7620 4.0800 C. 1 UNK1 -0.0127 6 C -3.5260 2.1000 4.0150 C. 1 UNK1 -0.0108 7 C 1.7290 0.9040 -0.7120 C. 1 UNK1 0.0042 8 C 0.7660 1.9690 1.0280 C. 1 UNK1 0.0610 9 C 2.0710 3.6300 5.3670 C. 1 UNK1 0.0971 10 C -5.3950 3.0660 5.2060 C. 1 UNK1 -0.0185 11 C -4.2680 2.2430 5.1790 C. 1 UNK1 0.0499 12 C 1.1530 3.8100 4.3330 C. 1 UNK1 0.0559 13 C -3.9350 2.7980 2.8740 C. 1 UNK1 0.0860 14 C -5.0680 3.6230 2.9060 C. 1 UNK1 0.1437 15 C 1.9210 4.3310 6.5630 C. 1 UNK1 0.1377 16 C -0.2310 1.5540 0.1530 C. 1 UNK1 0.1455 17 C 0.3490 2.6510 2.1710 C. 1 UNK1 0.1459 18 C -1.8290 2.4110 1.4340 C. 1 UNK1 0.2322 19 C 3.1970 2.7150 5.2250 C. 1 UNK1 0.2543 20 C -3.0440 0.7820 6.7850 C. 1 UNK1 0.2113 21 C -6.0400 3.0750 6.5530 C. 1 UNK1 -0.0075 22 C 0.2120 0.8130 9.7450 C. 1 UNK1 -0.0697 23 C -0.1950 -0.5440 10.3110 C. 1 UNK1 -0.0697 24 C -5.1350 2.1300 7.3510 C. 1 UNK1 0.0303 25 C -0.9960 1.2940 8.9550 C. 1 UNK1 -0.0901 26 C -1.6180 -0.7680 9.8210 C. 1 UNK1 -0.0901 27 C -4.9280 5.6090 1.6040 C. 1 UNK1 0.0789 28 C -3.0680 0.3030 8.2170 C. 1 UNK1 -0.0091 29 N -1.5540 1.7420 0.2950 N. 1 UNK1 -0.1943 30 N -0.9700 2.8720 2.3720 N. 1 UNK1 -0.1943 31 N 0.3700 0.9100 -0.8960 N. 1 UNK1 -0.3456 32 N -4.0680 1.6560 6.4450 N. 1 UNK1 -0.3131 33 N -1.6770 0.0460 8.6060 N. 1 UNK1 0.3856 34 N 3.0070 1.3930 5.6140 N. 1 UNK1 -0.3657 35 N 1.2850 3.1100 3.1150 N. 1 UNK1 -0.3387 36 N -3.1900 2.6610 1.6800 N. 1 UNK1 -0.3211 37 O 4.2930 3.1040 4.7890 O.3 1 UNK1 -0.2677 38 O -2.1540 0.3860 6.0320 O.3 1 UNK1 -0.2748 39 O -5.4660 4.3020 1.7910 O.3 1 UNK1 -0.4930 40 F 2.7970 4.1660 7.5650 F 1 UNK1 -0.2046 41 H -0.9110 6.0880 5.8190 H 1 UNK1 0.0619 42 H -0.6420 4.8340 3.6780 H 1 UNK1 0.0638 43 H 0.7330 5.7660 7.6700 H 1 UNK1 0.0646 44 H 3.0010 1.7180 0.9100 H 1 UNK1 0.0640 45 H -6.6990 4.4080 4.1110 H 1 UNK1 0.0658 46 H -2.6360 1.4520 3.9900 H 1 UNK1 0.0660 47 H 2.4720 0.4590 -1.3920 H 1 UNK1 0.0807 48 H -7.1120 2.6900 6.5080 H 1 UNK1 0.0331 49 H -6.1290 4.1160 7.0100 H 1 UNK1 0.0331 50 H 1.1290 0.7180 9.0740 H 1 UNK1 0.0247 51 H 0.5000 1.5470 10.5690 H 1 UNK1 0.0247 52 H -0.1510 -0.5420 11.4500 H 1 UNK1 0.0247 53 H 0.5070 -1.3740 9.9700 H 1 UNK1 0.0247 54 H -5.7350 1.2500 7.7580 H 1 UNK1 0.0496 55 H -4.6820 2.6770 8.2430 H 1 UNK1 0.0496 56 H -0.6810 1.8720 8.0240 H 1 UNK1 0.0059 57 H -1.6550 2.0170 9.5400 H 1 UNK1 0.0059 58 H -2.3840 -0.4230 10.5910 H 1 UNK1 0.0059 59 H -1.8620 -1.8660 9.6370 H 1 UNK1 0.0059 60 H -5.3420 6.0560 0.6410 H 1 UNK1 0.0660 61 H -3.7890 5.5640 1.5610 H 1 UNK1 0.0660 62 H -5.2300 6.2680 2.4830 H 1 UNK1 0.0660 63 H -3.6950 -0.6440 8.3150 H 1 UNK1 0.0154 64 H -3.5400 1.0870 8.8970 H 1 UNK1 0.0154 65 H -0.1480 0.4720 -1.7400 H 1 UNK1 0.1668 66 H -1.1950 -0.4650 7.7330 H 1 UNK1 -0.0811 67 H 2.0440 1.0740 5.9910 H 1 UNK1 0.1589 68 H 3.8210 0.6840 5.5380 H 1 UNK1 0.1589 69 H 2.3110 2.8800 2.8560 H 1 UNK1 0.1673 70 H -3.7820 2.7710 0.7810 H 1 UNK1 0.1689 @BOND 1 65 31 1 2 47 7 1 3 31 7 ar 4 31 16 ar 5 7 4 ar 6 16 29 ar 7 16 8 ar 8 29 18 ar 9 4 44 1 10 4 8 ar 11 60 27 1 12 70 36 1 13 8 17 ar 14 18 36 1 15 18 30 ar 16 61 27 1 17 27 39 1 18 27 62 1 19 36 13 1 20 39 14 1 21 17 30 ar 22 17 35 1 23 69 35 1 24 13 14 ar 25 13 6 ar 26 14 5 ar 27 35 12 1 28 42 2 1 29 46 6 1 30 6 11 ar 31 5 45 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 37 19 2 37 11 10 ar 38 11 32 1 39 10 21 1 40 19 9 1 41 19 34 am 42 9 15 ar 43 68 34 1 44 34 67 1 45 1 41 1 46 1 3 ar 47 38 20 2 48 32 20 am 49 32 24 1 50 48 21 1 51 21 49 1 52 21 24 1 53 15 3 ar 54 15 40 1 55 3 43 1 56 20 28 1 57 24 54 1 58 24 55 1 59 66 33 1 60 56 25 1 61 28 63 1 62 28 33 1 63 28 64 1 64 33 25 1 65 33 26 1 66 25 57 1 67 25 22 1 68 50 22 1 69 59 26 1 70 22 23 1 71 22 51 1 72 26 23 1 73 26 58 1 74 53 23 1 75 23 52 1 @MOLECULE 11_6 69 73 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1470 5.3670 5.6630 C. 1 UNK1 -0.0571 2 C 0.0230 4.6650 4.4700 C. 1 UNK1 -0.0374 3 C 0.7710 5.2090 6.7020 C. 1 UNK1 -0.0256 4 C 2.0240 1.5560 0.4650 C. 1 UNK1 -0.0316 5 C -5.8460 3.6100 4.0350 C. 1 UNK1 -0.0127 6 C -3.5300 1.9970 3.9840 C. 1 UNK1 -0.0108 7 C 1.7680 0.8980 -0.7190 C. 1 UNK1 0.0042 8 C 0.7750 1.9470 1.0140 C. 1 UNK1 0.0610 9 C 2.0290 3.6490 5.3530 C. 1 UNK1 0.0971 10 C -5.4230 2.9270 5.1650 C. 1 UNK1 -0.0185 11 C -4.2790 2.1280 5.1440 C. 1 UNK1 0.0499 12 C 1.1110 3.8060 4.3140 C. 1 UNK1 0.0559 13 C -3.9490 2.6830 2.8400 C. 1 UNK1 0.0860 14 C -5.0990 3.4840 2.8640 C. 1 UNK1 0.1437 15 C 1.8590 4.3500 6.5460 C. 1 UNK1 0.1377 16 C -0.2080 1.5090 0.1360 C. 1 UNK1 0.1455 17 C 0.3400 2.6240 2.1530 C. 1 UNK1 0.1459 18 C -1.8290 2.3360 1.4090 C. 1 UNK1 0.2322 19 C 3.1740 2.7570 5.2180 C. 1 UNK1 0.2543 20 C -3.0300 0.6980 6.7590 C. 1 UNK1 0.2113 21 C -6.0730 2.9260 6.5100 C. 1 UNK1 -0.0075 22 C -5.1520 2.0030 7.3140 C. 1 UNK1 0.0303 23 C 0.4430 1.0340 9.1830 C. 1 UNK1 -0.0802 24 C -1.5940 -0.8890 9.7490 C. 1 UNK1 -0.1026 25 C -4.9950 5.4680 1.5570 C. 1 UNK1 0.0789 26 C -3.0500 0.2220 8.1930 C. 1 UNK1 -0.0095 27 C -0.9970 1.2680 8.8750 C. 1 UNK1 -0.0932 28 N -1.5360 1.6700 0.2730 N. 1 UNK1 -0.1943 29 N -0.9840 2.8180 2.3480 N. 1 UNK1 -0.1943 30 N 0.4100 0.8750 -0.9080 N. 1 UNK1 -0.3456 31 N -4.0710 1.5490 6.4140 N. 1 UNK1 -0.3131 32 N 3.0100 1.4330 5.6100 N. 1 UNK1 -0.3657 33 N 1.2630 3.1050 3.0990 N. 1 UNK1 -0.3387 34 N -3.1960 2.5580 1.6490 N. 1 UNK1 -0.3211 35 N -1.6900 0.0020 8.5780 N. 1 UNK1 0.3835 36 O 4.2630 3.1680 4.7850 O.3 1 UNK1 -0.2677 37 O -2.1290 0.3180 6.0110 O.3 1 UNK1 -0.2748 38 O -5.5070 4.1510 1.7460 O.3 1 UNK1 -0.4930 39 F 2.7340 4.2070 7.5520 F 1 UNK1 -0.2046 40 H -1.0060 6.0450 5.7860 H 1 UNK1 0.0619 41 H -0.7020 4.7900 3.6500 H 1 UNK1 0.0638 42 H 0.6370 5.7630 7.6440 H 1 UNK1 0.0646 43 H 3.0160 1.7440 0.9050 H 1 UNK1 0.0640 44 H -6.7510 4.2380 4.0610 H 1 UNK1 0.0658 45 H -2.6260 1.3680 3.9640 H 1 UNK1 0.0660 46 H 2.5230 0.4670 -1.3950 H 1 UNK1 0.0807 47 H -7.1370 2.5180 6.4610 H 1 UNK1 0.0331 48 H -6.1860 3.9660 6.9630 H 1 UNK1 0.0331 49 H -5.7340 1.1110 7.7210 H 1 UNK1 0.0496 50 H -4.7140 2.5610 8.2060 H 1 UNK1 0.0496 51 H 0.9510 2.0300 9.4070 H 1 UNK1 0.0211 52 H 0.9560 0.5190 8.3050 H 1 UNK1 0.0211 53 H 0.5250 0.3570 10.0960 H 1 UNK1 0.0211 54 H -2.1290 -1.8700 9.5250 H 1 UNK1 0.0024 55 H -2.0550 -0.3880 10.6640 H 1 UNK1 0.0024 56 H -0.4960 -1.1020 9.9690 H 1 UNK1 0.0024 57 H -5.4150 5.9040 0.5910 H 1 UNK1 0.0660 58 H -3.8560 5.4470 1.5180 H 1 UNK1 0.0660 59 H -5.3150 6.1230 2.4330 H 1 UNK1 0.0660 60 H -3.6570 -0.7370 8.2920 H 1 UNK1 0.0154 61 H -3.5400 0.9980 8.8690 H 1 UNK1 0.0154 62 H -1.0950 1.9820 7.9910 H 1 UNK1 0.0056 63 H -1.4860 1.7340 9.7930 H 1 UNK1 0.0056 64 H -0.0950 0.4240 -1.7530 H 1 UNK1 0.1668 65 H 2.0530 1.0950 5.9850 H 1 UNK1 0.1589 66 H 3.8400 0.7410 5.5400 H 1 UNK1 0.1589 67 H 2.2940 2.8970 2.8450 H 1 UNK1 0.1673 68 H -3.7870 2.6520 0.7470 H 1 UNK1 0.1689 69 H -1.1900 -0.4900 7.7050 H 1 UNK1 -0.0816 @BOND 1 64 30 1 2 46 7 1 3 30 7 ar 4 30 16 ar 5 7 4 ar 6 16 28 ar 7 16 8 ar 8 28 18 ar 9 4 43 1 10 4 8 ar 11 57 25 1 12 68 34 1 13 8 17 ar 14 18 34 1 15 18 29 ar 16 58 25 1 17 25 38 1 18 25 59 1 19 34 13 1 20 38 14 1 21 17 29 ar 22 17 33 1 23 13 14 ar 24 13 6 ar 25 67 33 1 26 14 5 ar 27 33 12 1 28 41 2 1 29 45 6 1 30 6 11 ar 31 5 44 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 36 19 2 37 11 10 ar 38 11 31 1 39 10 21 1 40 19 9 1 41 19 32 am 42 9 15 ar 43 66 32 1 44 32 65 1 45 1 40 1 46 1 3 ar 47 37 20 2 48 31 20 am 49 31 22 1 50 47 21 1 51 21 48 1 52 21 22 1 53 15 3 ar 54 15 39 1 55 3 42 1 56 20 26 1 57 22 49 1 58 22 50 1 59 69 35 1 60 62 27 1 61 26 60 1 62 26 35 1 63 26 61 1 64 52 23 1 65 35 27 1 66 35 24 1 67 27 23 1 68 27 63 1 69 23 51 1 70 23 53 1 71 54 24 1 72 24 56 1 73 24 55 1 @MOLECULE 10_3 66 70 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.0130 5.5090 5.6150 C. 1 UNK1 -0.0571 2 C 0.1460 4.7720 4.4380 C. 1 UNK1 -0.0374 3 C 0.9240 5.3300 6.6560 C. 1 UNK1 -0.0256 4 C 1.9840 1.4770 0.5050 C. 1 UNK1 -0.0316 5 C -5.7690 3.9980 4.0300 C. 1 UNK1 -0.0127 6 C -3.5350 2.2720 4.0150 C. 1 UNK1 -0.0108 7 C 1.6940 0.8050 -0.6640 C. 1 UNK1 0.0042 8 C 0.7580 1.9420 1.0450 C. 1 UNK1 0.0610 9 C 2.1010 3.6790 5.3430 C. 1 UNK1 0.0971 10 C -5.3780 3.3210 5.1760 C. 1 UNK1 -0.0185 11 C -4.2740 2.4660 5.1730 C. 1 UNK1 0.0499 12 C 1.1900 3.8570 4.3010 C. 1 UNK1 0.0559 13 C -3.9220 2.9510 2.8560 C. 1 UNK1 0.0860 14 C -5.0310 3.8080 2.8620 C. 1 UNK1 0.1437 15 C 1.9680 4.4150 6.5200 C. 1 UNK1 0.1377 16 C -0.2480 1.5320 0.1780 C. 1 UNK1 0.1455 17 C 0.3580 2.6650 2.1680 C. 1 UNK1 0.1459 18 C -1.8240 2.4670 1.4320 C. 1 UNK1 0.2322 19 C 3.2010 2.7290 5.2280 C. 1 UNK1 0.2543 20 C -3.0950 1.0140 6.8200 C. 1 UNK1 0.2112 21 C -6.0250 3.3830 6.5200 C. 1 UNK1 -0.0075 22 C -5.1490 2.4340 7.3450 C. 1 UNK1 0.0303 23 C -1.7340 -0.5720 9.8440 C. 1 UNK1 -0.1030 24 C -1.0330 1.5330 8.9210 C. 1 UNK1 -0.1030 25 C -4.8320 5.7540 1.5100 C. 1 UNK1 0.0789 26 C -3.1360 0.5730 8.2640 C. 1 UNK1 -0.0098 27 N -1.5660 1.7620 0.3120 N. 1 UNK1 -0.1943 28 N -0.9550 2.9290 2.3590 N. 1 UNK1 -0.1943 29 N 0.3360 0.8440 -0.8520 N. 1 UNK1 -0.3456 30 N -4.0940 1.9070 6.4550 N. 1 UNK1 -0.3131 31 N 2.9720 1.4240 5.6500 N. 1 UNK1 -0.3657 32 N 1.3050 3.1220 3.1030 N. 1 UNK1 -0.3387 33 N -3.1780 2.7620 1.6680 N. 1 UNK1 -0.3211 34 N -1.7880 0.2950 8.6530 N. 1 UNK1 0.3818 35 O 4.3080 3.0750 4.7840 O.3 1 UNK1 -0.2677 36 O -2.2150 0.5730 6.0800 O.3 1 UNK1 -0.2748 37 O -5.4070 4.4680 1.7300 O.3 1 UNK1 -0.4930 38 F 2.8360 4.2520 7.5280 F 1 UNK1 -0.2046 39 H -0.8120 6.2310 5.7220 H 1 UNK1 0.0619 40 H -0.5740 4.9140 3.6150 H 1 UNK1 0.0638 41 H 0.8190 5.9110 7.5860 H 1 UNK1 0.0646 42 H 2.9850 1.6260 0.9390 H 1 UNK1 0.0640 43 H -6.6420 4.6700 4.0430 H 1 UNK1 0.0658 44 H -2.6630 1.5990 4.0100 H 1 UNK1 0.0660 45 H 2.4260 0.3220 -1.3300 H 1 UNK1 0.0807 46 H -7.1080 3.0270 6.4820 H 1 UNK1 0.0331 47 H -6.0850 4.4370 6.9500 H 1 UNK1 0.0331 48 H -5.7740 1.5820 7.7730 H 1 UNK1 0.0496 49 H -4.6830 2.9910 8.2240 H 1 UNK1 0.0496 50 H -0.6460 -0.7700 10.1220 H 1 UNK1 0.0023 51 H -2.2750 -1.5550 9.6410 H 1 UNK1 0.0023 52 H -2.2530 -0.0470 10.7130 H 1 UNK1 0.0023 53 H 0.0330 1.2700 9.2270 H 1 UNK1 0.0023 54 H -1.5430 2.1350 9.7430 H 1 UNK1 0.0023 55 H -1.0060 2.1670 7.9740 H 1 UNK1 0.0023 56 H -5.2310 6.1880 0.5340 H 1 UNK1 0.0660 57 H -3.6950 5.6760 1.4710 H 1 UNK1 0.0660 58 H -5.1170 6.4440 2.3710 H 1 UNK1 0.0660 59 H -3.7900 -0.3530 8.3850 H 1 UNK1 0.0154 60 H -3.5860 1.3880 8.9230 H 1 UNK1 0.0154 61 H -0.1920 0.4000 -1.6860 H 1 UNK1 0.1668 62 H 2.0000 1.1420 6.0330 H 1 UNK1 0.1589 63 H 3.7670 0.6910 5.5960 H 1 UNK1 0.1589 64 H 2.3250 2.8570 2.8530 H 1 UNK1 0.1673 65 H -3.7650 2.8640 0.7640 H 1 UNK1 0.1689 66 H -1.3140 -0.2410 7.7910 H 1 UNK1 -0.0820 @BOND 1 61 29 1 2 45 7 1 3 29 7 ar 4 29 16 ar 5 7 4 ar 6 16 27 ar 7 16 8 ar 8 27 18 ar 9 4 42 1 10 4 8 ar 11 56 25 1 12 65 33 1 13 8 17 ar 14 18 33 1 15 18 28 ar 16 57 25 1 17 25 37 1 18 25 58 1 19 33 13 1 20 37 14 1 21 17 28 ar 22 17 32 1 23 64 32 1 24 13 14 ar 25 13 6 ar 26 14 5 ar 27 32 12 1 28 40 2 1 29 44 6 1 30 6 11 ar 31 5 43 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 35 19 2 37 11 10 ar 38 11 30 1 39 10 21 1 40 19 9 1 41 19 31 am 42 9 15 ar 43 63 31 1 44 1 39 1 45 1 3 ar 46 31 62 1 47 36 20 2 48 30 20 am 49 30 22 1 50 46 21 1 51 21 47 1 52 21 22 1 53 15 3 ar 54 15 38 1 55 3 41 1 56 20 26 1 57 22 48 1 58 22 49 1 59 66 34 1 60 55 24 1 61 26 59 1 62 26 34 1 63 26 60 1 64 34 24 1 65 34 23 1 66 24 53 1 67 24 54 1 68 51 23 1 69 23 50 1 70 23 52 1 @MOLECULE 26_3 73 78 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.0120 5.5080 5.6150 C. 1 UNK1 -0.0571 2 C 0.1450 4.7720 4.4380 C. 1 UNK1 -0.0374 3 C 0.9220 5.3290 6.6570 C. 1 UNK1 -0.0256 4 C 1.9840 1.4760 0.5060 C. 1 UNK1 -0.0316 5 C -5.7700 4.0000 4.0280 C. 1 UNK1 -0.0127 6 C -3.5360 2.2730 4.0140 C. 1 UNK1 -0.0108 7 C 1.6940 0.8040 -0.6620 C. 1 UNK1 0.0042 8 C 0.7570 1.9410 1.0460 C. 1 UNK1 0.0610 9 C 2.0990 3.6770 5.3440 C. 1 UNK1 0.0971 10 C -5.3800 3.3230 5.1740 C. 1 UNK1 -0.0185 11 C -4.2760 2.4680 5.1720 C. 1 UNK1 0.0499 12 C 1.1880 3.8570 4.3030 C. 1 UNK1 0.0559 13 C -3.9230 2.9530 2.8550 C. 1 UNK1 0.0860 14 C -5.0320 3.8100 2.8610 C. 1 UNK1 0.1437 15 C 1.9660 4.4140 6.5210 C. 1 UNK1 0.1377 16 C -0.2480 1.5320 0.1790 C. 1 UNK1 0.1455 17 C 0.3580 2.6640 2.1690 C. 1 UNK1 0.1459 18 C -1.8240 2.4670 1.4320 C. 1 UNK1 0.2322 19 C 3.1980 2.7270 5.2300 C. 1 UNK1 0.2543 20 C -3.0990 1.0150 6.8190 C. 1 UNK1 0.2113 21 C -6.0280 3.3860 6.5180 C. 1 UNK1 -0.0075 22 C 0.5290 0.3330 10.4760 C. 1 UNK1 -0.0564 23 C -0.3050 -0.9240 10.2510 C. 1 UNK1 -0.0681 24 C 0.4300 1.2600 9.2710 C. 1 UNK1 -0.0681 25 C -5.1520 2.4360 7.3440 C. 1 UNK1 0.0303 26 C -1.7390 -0.5750 9.8500 C. 1 UNK1 -0.0900 27 C -1.0270 1.5400 8.9010 C. 1 UNK1 -0.0900 28 C -4.8310 5.7560 1.5080 C. 1 UNK1 0.0789 29 C -3.1400 0.5750 8.2640 C. 1 UNK1 -0.0091 30 N -1.5660 1.7620 0.3120 N. 1 UNK1 -0.1943 31 N -0.9560 2.9290 2.3600 N. 1 UNK1 -0.1943 32 N 0.3360 0.8440 -0.8510 N. 1 UNK1 -0.3456 33 N -4.0970 1.9090 6.4540 N. 1 UNK1 -0.3131 34 N -1.7620 0.2890 8.6620 N. 1 UNK1 0.3856 35 N 2.9690 1.4230 5.6520 N. 1 UNK1 -0.3657 36 N 1.3040 3.1210 3.1040 N. 1 UNK1 -0.3387 37 N -3.1780 2.7630 1.6670 N. 1 UNK1 -0.3211 38 O 4.3060 3.0730 4.7870 O.3 1 UNK1 -0.2677 39 O -2.2190 0.5740 6.0800 O.3 1 UNK1 -0.2748 40 O -5.4070 4.4700 1.7280 O.3 1 UNK1 -0.4930 41 F 2.8340 4.2510 7.5300 F 1 UNK1 -0.2046 42 H -0.8130 6.2310 5.7230 H 1 UNK1 0.0619 43 H -0.5740 4.9140 3.6160 H 1 UNK1 0.0638 44 H 0.8170 5.9110 7.5860 H 1 UNK1 0.0646 45 H 2.9850 1.6240 0.9420 H 1 UNK1 0.0640 46 H -6.6430 4.6730 4.0400 H 1 UNK1 0.0658 47 H -2.6650 1.6000 4.0090 H 1 UNK1 0.0660 48 H 2.4260 0.3200 -1.3290 H 1 UNK1 0.0807 49 H -7.1100 3.0300 6.4800 H 1 UNK1 0.0331 50 H -6.0880 4.4400 6.9470 H 1 UNK1 0.0331 51 H 1.6170 0.0520 10.6670 H 1 UNK1 0.0264 52 H 0.1220 0.8800 11.3900 H 1 UNK1 0.0264 53 H -0.3090 -1.5620 11.1960 H 1 UNK1 0.0247 54 H 0.1680 -1.5130 9.3970 H 1 UNK1 0.0247 55 H 0.9760 0.8010 8.3810 H 1 UNK1 0.0247 56 H 0.9210 2.2520 9.5470 H 1 UNK1 0.0247 57 H -5.7780 1.5850 7.7720 H 1 UNK1 0.0496 58 H -4.6860 2.9930 8.2230 H 1 UNK1 0.0496 59 H -2.2710 -0.0610 10.7170 H 1 UNK1 0.0059 60 H -2.2820 -1.5450 9.5940 H 1 UNK1 0.0059 61 H -1.0730 2.2010 7.9730 H 1 UNK1 0.0059 62 H -1.5190 2.0790 9.7760 H 1 UNK1 0.0059 63 H -5.2300 6.1890 0.5320 H 1 UNK1 0.0660 64 H -3.6940 5.6780 1.4700 H 1 UNK1 0.0660 65 H -5.1160 6.4460 2.3690 H 1 UNK1 0.0660 66 H -3.7950 -0.3510 8.3840 H 1 UNK1 0.0154 67 H -3.5910 1.3890 8.9220 H 1 UNK1 0.0154 68 H -0.1920 0.3990 -1.6850 H 1 UNK1 0.1668 69 H -1.2530 -0.2570 7.8270 H 1 UNK1 -0.0811 70 H 1.9970 1.1410 6.0350 H 1 UNK1 0.1589 71 H 3.7630 0.6890 5.5980 H 1 UNK1 0.1589 72 H 2.3230 2.8560 2.8550 H 1 UNK1 0.1673 73 H -3.7650 2.8660 0.7630 H 1 UNK1 0.1689 @BOND 1 68 32 1 2 48 7 1 3 32 7 ar 4 32 16 ar 5 7 4 ar 6 16 30 ar 7 16 8 ar 8 30 18 ar 9 4 45 1 10 4 8 ar 11 63 28 1 12 73 37 1 13 8 17 ar 14 18 37 1 15 18 31 ar 16 64 28 1 17 28 40 1 18 28 65 1 19 37 13 1 20 40 14 1 21 17 31 ar 22 17 36 1 23 72 36 1 24 13 14 ar 25 13 6 ar 26 14 5 ar 27 36 12 1 28 43 2 1 29 47 6 1 30 6 11 ar 31 5 46 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 38 19 2 37 11 10 ar 38 11 33 1 39 10 21 1 40 19 9 1 41 19 35 am 42 9 15 ar 43 71 35 1 44 1 42 1 45 1 3 ar 46 35 70 1 47 39 20 2 48 33 20 am 49 33 25 1 50 49 21 1 51 21 50 1 52 21 25 1 53 15 3 ar 54 15 41 1 55 3 44 1 56 20 29 1 57 25 57 1 58 25 58 1 59 69 34 1 60 61 27 1 61 29 66 1 62 29 34 1 63 29 67 1 64 55 24 1 65 34 27 1 66 34 26 1 67 27 24 1 68 27 62 1 69 24 56 1 70 24 22 1 71 54 23 1 72 60 26 1 73 26 23 1 74 26 59 1 75 23 22 1 76 23 53 1 77 22 51 1 78 22 52 1 @MOLECULE 13_5 72 76 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.0730 5.5170 5.6410 C. 1 UNK1 -0.0571 2 C 0.1940 4.7880 4.4590 C. 1 UNK1 -0.0374 3 C 0.9780 5.3130 6.6830 C. 1 UNK1 -0.0256 4 C 1.9750 1.4880 0.5040 C. 1 UNK1 -0.0316 5 C -5.7340 4.1310 4.0360 C. 1 UNK1 -0.0127 6 C -3.5340 2.3620 4.0110 C. 1 UNK1 -0.0108 7 C 1.6740 0.8300 -0.6700 C. 1 UNK1 0.0042 8 C 0.7570 1.9720 1.0460 C. 1 UNK1 0.0610 9 C 2.1250 3.6490 5.3590 C. 1 UNK1 0.0971 10 C -5.3590 3.4380 5.1770 C. 1 UNK1 -0.0185 11 C -4.2710 2.5620 5.1690 C. 1 UNK1 0.0499 12 C 1.2200 3.8530 4.3170 C. 1 UNK1 0.0559 13 C -3.9050 3.0580 2.8560 C. 1 UNK1 0.0860 14 C -4.9980 3.9360 2.8680 C. 1 UNK1 0.1437 15 C 2.0050 4.3790 6.5410 C. 1 UNK1 0.1377 16 C -0.2550 1.5880 0.1740 C. 1 UNK1 0.1455 17 C 0.3700 2.6940 2.1740 C. 1 UNK1 0.1459 18 C -1.8150 2.5440 1.4320 C. 1 UNK1 0.2322 19 C 3.2070 2.6800 5.2380 C. 1 UNK1 0.2543 20 C -3.1240 1.0740 6.8070 C. 1 UNK1 0.2113 21 C -6.0070 3.5020 6.5210 C. 1 UNK1 -0.0075 22 C -5.1500 2.5300 7.3400 C. 1 UNK1 0.0303 23 C -2.4670 0.0840 10.9870 C. 1 UNK1 -0.0802 24 C 0.3400 1.2050 9.3190 C. 1 UNK1 -0.0802 25 C -4.7590 5.8880 1.5300 C. 1 UNK1 0.0789 26 C -3.1750 0.6230 8.2480 C. 1 UNK1 -0.0091 27 C -1.7990 -0.5610 9.8210 C. 1 UNK1 -0.0929 28 C -1.0560 1.5370 8.9150 C. 1 UNK1 -0.0929 29 N -1.5680 1.8420 0.3070 N. 1 UNK1 -0.1943 30 N -0.9390 2.9810 2.3650 N. 1 UNK1 -0.1943 31 N 0.3180 0.8970 -0.8600 N. 1 UNK1 -0.3456 32 N -4.1040 1.9890 6.4470 N. 1 UNK1 -0.3131 33 N 2.9530 1.3760 5.6500 N. 1 UNK1 -0.3657 34 N 1.3230 3.1250 3.1130 N. 1 UNK1 -0.3387 35 N -3.1630 2.8630 1.6680 N. 1 UNK1 -0.3211 36 N -1.8330 0.3160 8.6370 N. 1 UNK1 0.3852 37 O 4.3220 3.0080 4.7990 O.3 1 UNK1 -0.2677 38 O -2.2510 0.6220 6.0650 O.3 1 UNK1 -0.2748 39 O -5.3590 4.6120 1.7400 O.3 1 UNK1 -0.4930 40 F 2.8680 4.1920 7.5490 F 1 UNK1 -0.2046 41 H -0.7380 6.2550 5.7530 H 1 UNK1 0.0619 42 H -0.5210 4.9490 3.6360 H 1 UNK1 0.0638 43 H 0.8830 5.8890 7.6160 H 1 UNK1 0.0646 44 H 2.9780 1.6140 0.9410 H 1 UNK1 0.0640 45 H -6.5940 4.8190 4.0520 H 1 UNK1 0.0658 46 H -2.6750 1.6720 4.0020 H 1 UNK1 0.0660 47 H 2.3980 0.3380 -1.3390 H 1 UNK1 0.0807 48 H -7.0960 3.1670 6.4780 H 1 UNK1 0.0331 49 H -6.0470 4.5540 6.9580 H 1 UNK1 0.0331 50 H -5.7930 1.6870 7.7600 H 1 UNK1 0.0496 51 H -4.6750 3.0710 8.2240 H 1 UNK1 0.0496 52 H -2.4240 -0.6170 11.8860 H 1 UNK1 0.0211 53 H -3.5500 0.3340 10.7330 H 1 UNK1 0.0211 54 H -1.9240 1.0530 11.2420 H 1 UNK1 0.0211 55 H 0.9150 2.1670 9.5270 H 1 UNK1 0.0211 56 H 0.8570 0.6060 8.4990 H 1 UNK1 0.0211 57 H 0.3160 0.5710 10.2670 H 1 UNK1 0.0211 58 H -5.1480 6.3360 0.5570 H 1 UNK1 0.0660 59 H -3.6240 5.7880 1.4930 H 1 UNK1 0.0660 60 H -5.0320 6.5770 2.3960 H 1 UNK1 0.0660 61 H -3.8470 -0.2910 8.3600 H 1 UNK1 0.0154 62 H -3.6110 1.4410 8.9110 H 1 UNK1 0.0154 63 H -2.3030 -1.5550 9.5840 H 1 UNK1 0.0056 64 H -0.7070 -0.7460 10.0940 H 1 UNK1 0.0056 65 H -1.0450 2.2100 7.9950 H 1 UNK1 0.0056 66 H -1.5550 2.0870 9.7800 H 1 UNK1 0.0056 67 H -0.2170 0.4690 -1.6980 H 1 UNK1 0.1668 68 H 1.9750 1.1100 6.0290 H 1 UNK1 0.1589 69 H 3.7330 0.6280 5.5910 H 1 UNK1 0.1589 70 H 2.3380 2.8430 2.8630 H 1 UNK1 0.1673 71 H -3.7470 2.9840 0.7650 H 1 UNK1 0.1689 72 H -1.3680 -0.2220 7.7720 H 1 UNK1 -0.0812 @BOND 1 67 31 1 2 47 7 1 3 31 7 ar 4 31 16 ar 5 7 4 ar 6 16 29 ar 7 16 8 ar 8 29 18 ar 9 4 44 1 10 4 8 ar 11 58 25 1 12 71 35 1 13 8 17 ar 14 18 35 1 15 18 30 ar 16 59 25 1 17 25 39 1 18 25 60 1 19 35 13 1 20 39 14 1 21 17 30 ar 22 17 34 1 23 13 14 ar 24 13 6 ar 25 70 34 1 26 14 5 ar 27 34 12 1 28 42 2 1 29 46 6 1 30 6 11 ar 31 5 45 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 37 19 2 37 11 10 ar 38 11 32 1 39 10 21 1 40 19 9 1 41 19 33 am 42 9 15 ar 43 69 33 1 44 1 41 1 45 1 3 ar 46 33 68 1 47 38 20 2 48 32 20 am 49 32 22 1 50 48 21 1 51 21 49 1 52 21 22 1 53 15 3 ar 54 15 40 1 55 3 43 1 56 20 26 1 57 22 50 1 58 22 51 1 59 72 36 1 60 65 28 1 61 26 61 1 62 26 36 1 63 26 62 1 64 56 24 1 65 36 28 1 66 36 27 1 67 28 24 1 68 28 66 1 69 24 55 1 70 24 57 1 71 63 27 1 72 27 64 1 73 27 23 1 74 53 23 1 75 23 54 1 76 23 52 1 @MOLECULE 15_5 67 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.0370 5.6280 5.5270 C. 1 UNK1 -0.0571 2 C 0.1630 4.8490 4.3770 C. 1 UNK1 -0.0374 3 C 0.9480 5.4800 6.5730 C. 1 UNK1 -0.0256 4 C 1.9710 1.4000 0.5640 C. 1 UNK1 -0.0316 5 C -5.7580 4.1050 4.0040 C. 1 UNK1 -0.0127 6 C -3.5370 2.3630 4.0490 C. 1 UNK1 -0.0108 7 C 1.6750 0.6880 -0.5790 C. 1 UNK1 0.0042 8 C 0.7490 1.8930 1.0890 C. 1 UNK1 0.0610 9 C 2.1100 3.7740 5.3190 C. 1 UNK1 0.0971 10 C -5.3710 3.4670 5.1730 C. 1 UNK1 -0.0185 11 C -4.2740 2.6050 5.2000 C. 1 UNK1 0.0499 12 C 1.2000 3.9220 4.2730 C. 1 UNK1 0.0559 13 C -3.9200 3.0030 2.8660 C. 1 UNK1 0.0860 14 C -5.0230 3.8680 2.8430 C. 1 UNK1 0.1437 15 C 1.9850 4.5530 6.4690 C. 1 UNK1 0.1377 16 C -0.2610 1.4600 0.2380 C. 1 UNK1 0.1455 17 C 0.3570 2.6590 2.1850 C. 1 UNK1 0.1459 18 C -1.8280 2.4510 1.4590 C. 1 UNK1 0.2322 19 C 3.2030 2.8130 5.2380 C. 1 UNK1 0.2543 20 C -3.1040 1.2040 6.8970 C. 1 UNK1 0.2113 21 C -6.0160 3.5830 6.5150 C. 1 UNK1 -0.0075 22 C -0.6040 -0.0970 10.1570 C. 1 UNK1 -0.0829 23 C -5.1460 2.6580 7.3730 C. 1 UNK1 0.0303 24 C -2.0830 -0.4940 10.0300 C. 1 UNK1 -0.0917 25 C -0.8290 0.7210 8.8760 C. 1 UNK1 -0.0917 26 C -4.8110 5.7620 1.4210 C. 1 UNK1 0.0789 27 C -3.1460 0.8160 8.3560 C. 1 UNK1 -0.0091 28 N -1.5770 1.7040 0.3650 N. 1 UNK1 -0.1943 29 N -0.9540 2.9400 2.3680 N. 1 UNK1 -0.1943 30 N 0.3170 0.7310 -0.7670 N. 1 UNK1 -0.3456 31 N -4.0950 2.0910 6.5010 N. 1 UNK1 -0.3131 32 N -2.0620 -0.0920 8.5780 N. 1 UNK1 0.3855 33 N 2.9660 1.5260 5.7070 N. 1 UNK1 -0.3657 34 N 1.3080 3.1430 3.1020 N. 1 UNK1 -0.3387 35 N -3.1790 2.7650 1.6850 N. 1 UNK1 -0.3211 36 O 4.3120 3.1340 4.7810 O.3 1 UNK1 -0.2677 37 O -2.2280 0.7300 6.1730 O.3 1 UNK1 -0.2748 38 O -5.3950 4.4890 1.6880 O.3 1 UNK1 -0.4930 39 F 2.8530 4.4200 7.4820 F 1 UNK1 -0.2046 40 H -0.7820 6.3600 5.6090 H 1 UNK1 0.0619 41 H -0.5560 4.9660 3.5510 H 1 UNK1 0.0638 42 H 0.8480 6.0960 7.4810 H 1 UNK1 0.0646 43 H 2.9740 1.5570 0.9920 H 1 UNK1 0.0640 44 H -6.6260 4.7840 3.9930 H 1 UNK1 0.0658 45 H -2.6700 1.6840 4.0670 H 1 UNK1 0.0660 46 H 2.4020 0.1760 -1.2280 H 1 UNK1 0.0807 47 H -7.1010 3.2340 6.4910 H 1 UNK1 0.0331 48 H -6.0680 4.6520 6.9060 H 1 UNK1 0.0331 49 H 0.1360 -0.9580 10.0550 H 1 UNK1 0.0229 50 H -0.1690 0.3570 11.1070 H 1 UNK1 0.0229 51 H -5.7770 1.8270 7.8320 H 1 UNK1 0.0496 52 H -4.6740 3.2420 8.2300 H 1 UNK1 0.0496 53 H -2.7890 0.1270 10.6750 H 1 UNK1 0.0059 54 H -2.4320 -1.5350 10.3370 H 1 UNK1 0.0059 55 H -0.0010 0.6110 8.1010 H 1 UNK1 0.0059 56 H -0.8830 1.8590 8.9180 H 1 UNK1 0.0059 57 H -5.2080 6.1630 0.4300 H 1 UNK1 0.0660 58 H -3.6750 5.6740 1.3840 H 1 UNK1 0.0660 59 H -5.0900 6.4850 2.2560 H 1 UNK1 0.0660 60 H -4.1420 0.3260 8.6150 H 1 UNK1 0.0154 61 H -3.0440 1.7360 9.0220 H 1 UNK1 0.0154 62 H -0.2150 0.2600 -1.5830 H 1 UNK1 0.1668 63 H -2.1010 -0.8410 7.7470 H 1 UNK1 -0.0812 64 H 1.9920 1.2650 6.1010 H 1 UNK1 0.1589 65 H 3.7540 0.7850 5.6780 H 1 UNK1 0.1589 66 H 2.3250 2.8610 2.8610 H 1 UNK1 0.1673 67 H -3.7670 2.8390 0.7790 H 1 UNK1 0.1689 @BOND 1 62 30 1 2 46 7 1 3 30 7 ar 4 30 16 ar 5 7 4 ar 6 16 28 ar 7 16 8 ar 8 28 18 ar 9 57 26 1 10 4 43 1 11 4 8 ar 12 67 35 1 13 8 17 ar 14 58 26 1 15 26 38 1 16 26 59 1 17 18 35 1 18 18 29 ar 19 35 13 1 20 38 14 1 21 17 29 ar 22 17 34 1 23 14 13 ar 24 14 5 ar 25 66 34 1 26 13 6 ar 27 34 12 1 28 41 2 1 29 44 5 1 30 5 10 ar 31 6 45 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 36 19 2 37 10 11 ar 38 10 21 1 39 11 31 1 40 19 9 1 41 19 33 am 42 9 15 ar 43 1 40 1 44 1 3 ar 45 65 33 1 46 33 64 1 47 37 20 2 48 15 3 ar 49 15 39 1 50 47 21 1 51 31 20 am 52 31 23 1 53 21 48 1 54 21 23 1 55 3 42 1 56 20 27 1 57 23 51 1 58 23 52 1 59 63 32 1 60 55 25 1 61 27 32 1 62 27 60 1 63 27 61 1 64 32 25 1 65 32 24 1 66 25 56 1 67 25 22 1 68 24 22 1 69 24 54 1 70 24 53 1 71 49 22 1 72 22 50 1 @MOLECULE 6_5 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0230 5.6200 5.4860 C. 1 UNK1 -0.0571 2 C -5.3480 3.2410 5.2860 C. 1 UNK1 -0.0349 3 C 0.1150 4.8250 4.3490 C. 1 UNK1 -0.0374 4 C -5.7640 3.8380 4.0960 C. 1 UNK1 -0.0160 5 C 0.9080 5.5260 6.5210 C. 1 UNK1 -0.0256 6 C 1.9960 1.3760 0.5710 C. 1 UNK1 -0.0316 7 C -3.5040 2.2030 4.1210 C. 1 UNK1 -0.0115 8 C 1.7100 0.6330 -0.5550 C. 1 UNK1 0.0042 9 C 0.7640 1.8330 1.1050 C. 1 UNK1 0.0610 10 C 2.1160 3.8410 5.2800 C. 1 UNK1 0.0971 11 C -4.2180 2.4230 5.2980 C. 1 UNK1 0.0401 12 C 1.1840 3.9350 4.2450 C. 1 UNK1 0.0559 13 C -3.9190 2.8000 2.9310 C. 1 UNK1 0.0860 14 C -5.0490 3.6180 2.9180 C. 1 UNK1 0.1435 15 C 1.9770 4.6360 6.4170 C. 1 UNK1 0.1377 16 C -0.2410 1.3470 0.2780 C. 1 UNK1 0.1455 17 C 0.3590 2.6040 2.1940 C. 1 UNK1 0.1459 18 C -1.8260 2.3010 1.5050 C. 1 UNK1 0.2322 19 C 3.2420 2.9200 5.1990 C. 1 UNK1 0.2543 20 C -4.7940 1.4800 7.5170 C. 1 UNK1 0.0328 21 C -2.4540 2.1340 6.9870 C. 1 UNK1 0.0328 22 C -4.2370 0.4180 8.4700 C. 1 UNK1 0.0316 23 C -1.9760 1.0510 7.9590 C. 1 UNK1 0.0316 24 C -3.6020 -0.7040 10.6250 C. 1 UNK1 0.0021 25 C -1.4890 0.4410 10.7650 C. 1 UNK1 0.0021 26 C -4.9440 5.5030 1.4720 C. 1 UNK1 0.0789 27 N -1.5640 1.5440 0.4200 N. 1 UNK1 -0.1943 28 N -0.9590 2.8390 2.3910 N. 1 UNK1 -0.1943 29 N 0.3490 0.6210 -0.7230 N. 1 UNK1 -0.3456 30 N -3.8020 1.8230 6.4930 N. 1 UNK1 -0.3680 31 N -2.9550 0.8530 9.0320 N. 1 UNK1 -0.2375 32 N 3.0600 1.6340 5.6950 N. 1 UNK1 -0.3657 33 N 1.3050 3.1390 3.0870 N. 1 UNK1 -0.3387 34 N -3.1870 2.5690 1.7460 N. 1 UNK1 -0.3211 35 N -2.4800 -0.1490 9.8700 N. 1 UNK1 -0.2463 36 O 4.3320 3.2740 4.7190 O.3 1 UNK1 -0.2677 37 O -5.4720 4.2110 1.7660 O.3 1 UNK1 -0.4931 38 F 2.8650 4.5540 7.4180 F 1 UNK1 -0.2046 39 H -0.8680 6.3230 5.5680 H 1 UNK1 0.0619 40 H -5.9130 3.4150 6.2160 H 1 UNK1 0.0639 41 H -0.6200 4.9000 3.5320 H 1 UNK1 0.0638 42 H -6.6560 4.4840 4.0860 H 1 UNK1 0.0655 43 H 0.7990 6.1540 7.4190 H 1 UNK1 0.0646 44 H 2.9980 1.5780 0.9800 H 1 UNK1 0.0640 45 H -2.6110 1.5570 4.1310 H 1 UNK1 0.0660 46 H 2.4460 0.1360 -1.2060 H 1 UNK1 0.0807 47 H -5.0920 2.4120 8.1020 H 1 UNK1 0.0501 48 H -5.7170 1.0540 7.0000 H 1 UNK1 0.0501 49 H -1.7270 2.2230 6.1130 H 1 UNK1 0.0501 50 H -2.4920 3.1280 7.5430 H 1 UNK1 0.0501 51 H -4.1070 -0.5720 7.9200 H 1 UNK1 0.0458 52 H -4.9770 0.2750 9.3250 H 1 UNK1 0.0458 53 H -0.9650 1.3410 8.4000 H 1 UNK1 0.0458 54 H -1.8650 0.0730 7.3850 H 1 UNK1 0.0458 55 H -3.2250 -1.5280 11.3170 H 1 UNK1 0.0405 56 H -4.3920 -1.1170 9.9140 H 1 UNK1 0.0405 57 H -4.0780 0.1220 11.2510 H 1 UNK1 0.0405 58 H -1.0820 -0.3610 11.4660 H 1 UNK1 0.0405 59 H -1.9560 1.2900 11.3660 H 1 UNK1 0.0405 60 H -0.6320 0.8670 10.1460 H 1 UNK1 0.0405 61 H -5.3800 5.8760 0.4870 H 1 UNK1 0.0660 62 H -3.8070 5.4600 1.4100 H 1 UNK1 0.0660 63 H -5.2320 6.2240 2.3070 H 1 UNK1 0.0660 64 H -0.1780 0.1160 -1.5220 H 1 UNK1 0.1668 65 H 2.1030 1.3440 6.1080 H 1 UNK1 0.1589 66 H 3.8760 0.9220 5.6670 H 1 UNK1 0.1589 67 H 2.3280 2.8920 2.8350 H 1 UNK1 0.1673 68 H -3.7900 2.6040 0.8480 H 1 UNK1 0.1689 @BOND 1 64 29 1 2 46 8 1 3 29 8 ar 4 29 16 ar 5 8 6 ar 6 16 27 ar 7 16 9 ar 8 27 18 ar 9 61 26 1 10 6 44 1 11 6 9 ar 12 68 34 1 13 9 17 ar 14 62 26 1 15 26 37 1 16 26 63 1 17 18 34 1 18 18 28 ar 19 34 13 1 20 37 14 1 21 17 28 ar 22 17 33 1 23 67 33 1 24 14 13 ar 25 14 4 ar 26 13 7 ar 27 33 12 1 28 41 3 1 29 42 4 1 30 4 2 ar 31 7 45 1 32 7 11 ar 33 12 3 ar 34 12 10 ar 35 3 1 ar 36 36 19 2 37 19 10 1 38 19 32 am 39 10 15 ar 40 2 11 ar 41 2 40 1 42 11 30 1 43 1 39 1 44 1 5 ar 45 66 32 1 46 32 65 1 47 49 21 1 48 15 5 ar 49 15 38 1 50 30 21 1 51 30 20 1 52 5 43 1 53 21 50 1 54 21 23 1 55 48 20 1 56 54 23 1 57 20 47 1 58 20 22 1 59 51 22 1 60 23 53 1 61 23 31 1 62 22 31 1 63 22 52 1 64 31 35 1 65 35 24 1 66 35 25 1 67 56 24 1 68 60 25 1 69 24 57 1 70 24 55 1 71 25 59 1 72 25 58 1 @MOLECULE 2_5 62 65 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4430 5.8710 5.2520 C. 1 UNK1 -0.0571 2 C 0.4980 5.0000 4.1630 C. 1 UNK1 -0.0374 3 C -5.0950 3.3510 5.3980 C. 1 UNK1 -0.0347 4 C -5.7300 3.5930 4.1800 C. 1 UNK1 -0.0160 5 C 1.2050 5.6120 6.3920 C. 1 UNK1 -0.0256 6 C 2.0400 2.1570 0.1480 C. 1 UNK1 -0.0316 7 C -3.1740 2.4750 4.2220 C. 1 UNK1 -0.0113 8 C 1.7510 1.7610 -1.1400 C. 1 UNK1 0.0042 9 C 0.8080 2.3010 0.8370 C. 1 UNK1 0.0610 10 C 2.0760 3.6110 5.3550 C. 1 UNK1 0.0971 11 C -3.8170 2.7920 5.4190 C. 1 UNK1 0.0438 12 C 1.3150 3.8700 4.2150 C. 1 UNK1 0.0559 13 C -3.8090 2.7170 3.0040 C. 1 UNK1 0.0860 14 C -5.0870 3.2760 2.9830 C. 1 UNK1 0.1435 15 C 2.0210 4.4820 6.4430 C. 1 UNK1 0.1377 16 C -0.2000 1.9830 -0.0650 C. 1 UNK1 0.1455 17 C 0.4060 2.6630 2.1220 C. 1 UNK1 0.1459 18 C -1.7830 2.3540 1.4470 C. 1 UNK1 0.2322 19 C 2.9380 2.4380 5.4360 C. 1 UNK1 0.2543 20 C -1.9090 2.0000 6.8600 C. 1 UNK1 0.2087 21 C -1.4540 -0.4720 8.6250 C. 1 UNK1 -0.1030 22 C 0.0120 0.9790 9.8580 C. 1 UNK1 -0.1030 23 C -5.5190 4.8000 1.2080 C. 1 UNK1 0.0789 24 C -1.6040 1.9090 8.3430 C. 1 UNK1 -0.0100 25 N -1.5230 1.9890 0.1750 N. 1 UNK1 -0.1943 26 N -0.9120 2.6880 2.4260 N. 1 UNK1 -0.1943 27 N 0.3880 1.6580 -1.2580 N. 1 UNK1 -0.3456 28 N 2.3860 1.2680 5.9460 N. 1 UNK1 -0.3657 29 N 1.3550 3.0020 3.1040 N. 1 UNK1 -0.3387 30 N -3.1500 2.3940 1.8050 N. 1 UNK1 -0.3211 31 N -3.1820 2.5500 6.6380 N. 1 UNK1 -0.3276 32 N -0.7190 0.8010 8.5950 N. 1 UNK1 0.3818 33 O 4.1260 2.4840 5.0780 O.3 1 UNK1 -0.2677 34 O -1.1090 1.6350 6.0040 O.3 1 UNK1 -0.2750 35 O -5.7250 3.5200 1.8030 O.3 1 UNK1 -0.4931 36 F 2.7480 4.2440 7.5440 F 1 UNK1 -0.2046 37 H -0.2020 6.7630 5.2110 H 1 UNK1 0.0619 38 H -0.1030 5.2050 3.2630 H 1 UNK1 0.0638 39 H -5.6030 3.6010 6.3430 H 1 UNK1 0.0639 40 H -6.7390 4.0340 4.1630 H 1 UNK1 0.0655 41 H 1.1610 6.2990 7.2510 H 1 UNK1 0.0646 42 H 3.0440 2.3310 0.5670 H 1 UNK1 0.0640 43 H -2.1650 2.0340 4.2390 H 1 UNK1 0.0660 44 H 2.4860 1.5620 -1.9360 H 1 UNK1 0.0807 45 H -0.7260 -1.3260 8.8260 H 1 UNK1 0.0023 46 H -1.9950 -0.6390 7.6360 H 1 UNK1 0.0023 47 H -2.2300 -0.4360 9.4590 H 1 UNK1 0.0023 48 H 0.7020 0.0880 10.0280 H 1 UNK1 0.0023 49 H -0.7210 1.0820 10.7260 H 1 UNK1 0.0023 50 H 0.6360 1.9310 9.7990 H 1 UNK1 0.0023 51 H -6.1070 4.8660 0.2340 H 1 UNK1 0.0660 52 H -4.4090 4.9690 1.0110 H 1 UNK1 0.0660 53 H -5.8850 5.6090 1.9230 H 1 UNK1 0.0660 54 H -2.5690 1.7840 8.9360 H 1 UNK1 0.0154 55 H -1.0940 2.8730 8.6750 H 1 UNK1 0.0154 56 H -0.1410 1.3640 -2.1560 H 1 UNK1 0.1668 57 H 1.3480 1.2470 6.2530 H 1 UNK1 0.1589 58 H 2.9950 0.3780 6.0370 H 1 UNK1 0.1589 59 H 2.3040 2.4960 2.9830 H 1 UNK1 0.1673 60 H -3.8200 2.1210 0.9990 H 1 UNK1 0.1689 61 H -3.7420 2.8200 7.5240 H 1 UNK1 0.1685 62 H 0.0190 0.7720 7.7530 H 1 UNK1 -0.0820 @BOND 1 56 27 1 2 44 8 1 3 27 8 ar 4 27 16 ar 5 8 6 ar 6 16 25 ar 7 16 9 ar 8 6 42 1 9 6 9 ar 10 25 18 ar 11 51 23 1 12 9 17 ar 13 60 30 1 14 52 23 1 15 23 35 1 16 23 53 1 17 18 30 1 18 18 26 ar 19 35 14 1 20 30 13 1 21 17 26 ar 22 17 29 1 23 14 13 ar 24 14 4 ar 25 59 29 1 26 13 7 ar 27 29 12 1 28 38 2 1 29 2 12 ar 30 2 1 ar 31 40 4 1 32 4 3 ar 33 12 10 ar 34 7 43 1 35 7 11 ar 36 33 19 2 37 37 1 1 38 1 5 ar 39 10 19 1 40 10 15 ar 41 3 11 ar 42 3 39 1 43 11 31 1 44 19 28 am 45 28 58 1 46 28 57 1 47 34 20 2 48 5 15 ar 49 5 41 1 50 15 36 1 51 31 20 am 52 31 61 1 53 20 24 1 54 46 21 1 55 62 32 1 56 24 32 1 57 24 55 1 58 24 54 1 59 32 21 1 60 32 22 1 61 21 45 1 62 21 47 1 63 50 22 1 64 22 48 1 65 22 49 1 @MOLECULE 17_20 71 75 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.2190 5.9950 5.0940 C. 1 UNK1 -0.0571 2 C 0.2940 5.0450 4.0760 C. 1 UNK1 -0.0374 3 C 1.1620 5.9910 6.1220 C. 1 UNK1 -0.0256 4 C 1.9180 1.0100 0.7910 C. 1 UNK1 -0.0316 5 C -5.6330 4.3660 4.0200 C. 1 UNK1 -0.0131 6 C -3.4650 2.6240 4.2480 C. 1 UNK1 -0.0112 7 C 1.5730 0.1370 -0.2180 C. 1 UNK1 0.0042 8 C 0.7230 1.6050 1.2690 C. 1 UNK1 0.0610 9 C 2.2540 4.0870 5.1140 C. 1 UNK1 0.0971 10 C -5.2300 3.9150 5.2770 C. 1 UNK1 -0.0237 11 C -4.1460 3.0440 5.3910 C. 1 UNK1 0.0431 12 C 1.3120 4.0910 4.0850 C. 1 UNK1 0.0559 13 C -3.8680 3.0750 2.9910 C. 1 UNK1 0.0860 14 C -4.9520 3.9460 2.8770 C. 1 UNK1 0.1437 15 C 2.1790 5.0370 6.1320 C. 1 UNK1 0.1377 16 C -0.3220 1.0670 0.5270 C. 1 UNK1 0.1455 17 C 0.3790 2.5390 2.2450 C. 1 UNK1 0.1459 18 C -1.8310 2.2680 1.6260 C. 1 UNK1 0.2322 19 C 3.3280 3.1020 5.1490 C. 1 UNK1 0.2543 20 C -4.6390 1.8190 7.4930 C. 1 UNK1 0.0328 21 C -2.3180 2.4610 6.9970 C. 1 UNK1 0.0328 22 C -4.2060 0.3450 7.4830 C. 1 UNK1 0.0316 23 C -1.9180 0.9820 6.9760 C. 1 UNK1 0.0316 24 C -5.9760 4.3800 6.4840 C. 1 UNK1 -0.0377 25 C -3.2950 -1.8980 8.6910 C. 1 UNK1 0.0021 26 C -1.0370 -1.2530 8.1610 C. 1 UNK1 0.0021 27 C -4.7700 5.6050 1.1830 C. 1 UNK1 0.0789 28 N -1.6290 1.3560 0.6540 N. 1 UNK1 -0.1943 29 N -0.9200 2.8730 2.4220 N. 1 UNK1 -0.1943 30 N 0.2100 0.1790 -0.3700 N. 1 UNK1 -0.3456 31 N -3.7310 2.5850 6.6340 N. 1 UNK1 -0.3678 32 N -2.7940 0.2130 7.8730 N. 1 UNK1 -0.2375 33 N 3.0850 1.9080 5.8200 N. 1 UNK1 -0.3657 34 N 1.3680 3.1380 3.0460 N. 1 UNK1 -0.3387 35 N -3.1710 2.6430 1.8420 N. 1 UNK1 -0.3211 36 N -2.4430 -1.1290 7.7870 N. 1 UNK1 -0.2463 37 O 4.4260 3.3250 4.6150 O.3 1 UNK1 -0.2677 38 O -5.3620 4.3980 1.6580 O.3 1 UNK1 -0.4930 39 F 3.0790 5.0440 7.1260 F 1 UNK1 -0.2046 40 H -0.5840 6.7490 5.0860 H 1 UNK1 0.0619 41 H -0.4500 5.0480 3.2640 H 1 UNK1 0.0638 42 H 1.1030 6.7420 6.9260 H 1 UNK1 0.0646 43 H 2.9370 1.2100 1.1590 H 1 UNK1 0.0640 44 H -6.4880 5.0530 3.9300 H 1 UNK1 0.0658 45 H -2.6090 1.9370 4.3380 H 1 UNK1 0.0660 46 H 2.2690 -0.4850 -0.8020 H 1 UNK1 0.0807 47 H -4.6220 2.2300 8.5560 H 1 UNK1 0.0501 48 H -5.7050 1.9060 7.0970 H 1 UNK1 0.0501 49 H -1.6690 3.0560 6.2730 H 1 UNK1 0.0501 50 H -2.1600 2.8790 8.0460 H 1 UNK1 0.0501 51 H -4.3680 -0.1030 6.4480 H 1 UNK1 0.0458 52 H -4.8420 -0.2220 8.2410 H 1 UNK1 0.0458 53 H -0.8300 0.8650 7.2940 H 1 UNK1 0.0458 54 H -2.0340 0.5840 5.9150 H 1 UNK1 0.0458 55 H -6.8180 5.0800 6.1650 H 1 UNK1 0.0278 56 H -5.2710 4.9140 7.2030 H 1 UNK1 0.0278 57 H -6.4230 3.4780 7.0200 H 1 UNK1 0.0278 58 H -3.0170 -3.0020 8.6290 H 1 UNK1 0.0405 59 H -4.3930 -1.7530 8.4190 H 1 UNK1 0.0405 60 H -3.1370 -1.5310 9.7590 H 1 UNK1 0.0405 61 H -0.7220 -2.3470 8.0990 H 1 UNK1 0.0405 62 H -0.8720 -0.8540 9.2160 H 1 UNK1 0.0405 63 H -0.4020 -0.6390 7.4400 H 1 UNK1 0.0405 64 H -5.2020 5.8640 0.1600 H 1 UNK1 0.0660 65 H -3.6380 5.4900 1.1160 H 1 UNK1 0.0660 66 H -5.0030 6.4490 1.9120 H 1 UNK1 0.0660 67 H -0.3570 -0.4000 -1.0870 H 1 UNK1 0.1668 68 H 2.1200 1.7320 6.2790 H 1 UNK1 0.1589 69 H 3.8600 1.1550 5.8820 H 1 UNK1 0.1589 70 H 2.3720 2.8010 2.8210 H 1 UNK1 0.1673 71 H -3.7860 2.5880 0.9530 H 1 UNK1 0.1689 @BOND 1 67 30 1 2 46 7 1 3 30 7 ar 4 30 16 ar 5 7 4 ar 6 64 27 1 7 16 28 ar 8 16 8 ar 9 28 18 ar 10 4 43 1 11 4 8 ar 12 71 35 1 13 65 27 1 14 27 38 1 15 27 66 1 16 8 17 ar 17 18 35 1 18 18 29 ar 19 38 14 1 20 35 13 1 21 17 29 ar 22 17 34 1 23 70 34 1 24 14 13 ar 25 14 5 ar 26 13 6 ar 27 34 12 1 28 41 2 1 29 44 5 1 30 5 10 ar 31 2 12 ar 32 2 1 ar 33 12 9 ar 34 6 45 1 35 6 11 ar 36 37 19 2 37 40 1 1 38 1 3 ar 39 9 19 1 40 9 15 ar 41 19 33 am 42 10 11 ar 43 10 24 1 44 11 31 1 45 33 69 1 46 33 68 1 47 54 23 1 48 3 15 ar 49 3 42 1 50 15 39 1 51 55 24 1 52 49 21 1 53 51 22 1 54 24 57 1 55 24 56 1 56 31 21 1 57 31 20 1 58 23 21 1 59 23 53 1 60 23 32 1 61 21 50 1 62 48 20 1 63 63 26 1 64 22 20 1 65 22 32 1 66 22 52 1 67 20 47 1 68 36 32 1 69 36 26 1 70 36 25 1 71 61 26 1 72 26 62 1 73 59 25 1 74 58 25 1 75 25 60 1 @MOLECULE 3_2 65 68 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.4130 5.7690 5.2690 C. 1 UNK1 -0.0571 2 C 0.4550 4.8240 4.2440 C. 1 UNK1 -0.0374 3 C 1.0630 5.5170 6.4780 C. 1 UNK1 -0.0256 4 C 1.9770 1.5740 0.5430 C. 1 UNK1 -0.0316 5 C -5.8700 4.0330 3.8700 C. 1 UNK1 -0.0130 6 C -3.4510 2.6780 4.1780 C. 1 UNK1 -0.0110 7 C 1.7390 1.1190 -0.7370 C. 1 UNK1 0.0042 8 C 0.7210 1.8840 1.1250 C. 1 UNK1 0.0610 9 C 1.7960 3.3750 5.6370 C. 1 UNK1 0.0971 10 C -5.3500 3.8150 5.1460 C. 1 UNK1 -0.0235 11 C 1.1470 3.6270 4.4280 C. 1 UNK1 0.0559 12 C -4.1410 3.1380 5.3000 C. 1 UNK1 0.0467 13 C -3.9710 2.8960 2.9020 C. 1 UNK1 0.0860 14 C -5.1800 3.5730 2.7480 C. 1 UNK1 0.1437 15 C 1.7540 4.3200 6.6610 C. 1 UNK1 0.1377 16 C -0.2490 1.6040 0.1700 C. 1 UNK1 0.1455 17 C 0.2680 2.3710 2.3500 C. 1 UNK1 0.1459 18 C -1.8880 2.2310 1.5300 C. 1 UNK1 0.2322 19 C 2.5260 2.1320 5.8560 C. 1 UNK1 0.2543 20 C -2.4120 2.2500 6.9020 C. 1 UNK1 0.2087 21 C -6.1100 4.3190 6.3300 C. 1 UNK1 -0.0376 22 C -2.3170 -0.1410 8.8270 C. 1 UNK1 -0.1030 23 C -0.7840 1.2300 10.0690 C. 1 UNK1 -0.1030 24 C -5.3270 5.0060 0.8560 C. 1 UNK1 0.0789 25 C -2.2040 2.2210 8.4040 C. 1 UNK1 -0.0100 26 N -1.5780 1.7550 0.3070 N. 1 UNK1 -0.1943 27 N -1.0580 2.5460 2.5500 N. 1 UNK1 -0.1943 28 N 0.3850 1.1410 -0.9520 N. 1 UNK1 -0.3456 29 N 1.8240 1.0590 6.3940 N. 1 UNK1 -0.3657 30 N 1.1760 2.6830 3.3790 N. 1 UNK1 -0.3387 31 N -3.2650 2.4270 1.7790 N. 1 UNK1 -0.3211 32 N -3.6050 2.9090 6.5700 N. 1 UNK1 -0.3274 33 N -1.4540 1.0480 8.7730 N. 1 UNK1 0.3818 34 O 3.7350 2.0380 5.5890 O.3 1 UNK1 -0.2677 35 O -1.6050 1.7560 6.1210 O.3 1 UNK1 -0.2750 36 O -5.7040 3.7960 1.5100 O.3 1 UNK1 -0.4930 37 F 2.3740 4.0890 7.8280 F 1 UNK1 -0.2046 38 H -0.1330 6.7150 5.1240 H 1 UNK1 0.0619 39 H -0.0570 5.0230 3.2900 H 1 UNK1 0.0638 40 H 1.0300 6.2640 7.2870 H 1 UNK1 0.0646 41 H 2.9610 1.6770 1.0250 H 1 UNK1 0.0640 42 H -6.8250 4.5680 3.7480 H 1 UNK1 0.0658 43 H -2.4960 2.1440 4.3000 H 1 UNK1 0.0660 44 H 2.5040 0.7950 -1.4600 H 1 UNK1 0.0807 45 H -7.0620 4.8380 5.9780 H 1 UNK1 0.0278 46 H -5.4670 5.0410 6.9340 H 1 UNK1 0.0278 47 H -6.3880 3.4380 6.9990 H 1 UNK1 0.0278 48 H -1.6950 -1.0500 9.1210 H 1 UNK1 0.0023 49 H -2.8150 -0.3140 7.8160 H 1 UNK1 0.0023 50 H -3.1330 0.0230 9.6060 H 1 UNK1 0.0023 51 H -0.2010 0.2860 10.3320 H 1 UNK1 0.0023 52 H -1.5510 1.4590 10.8810 H 1 UNK1 0.0023 53 H -0.0620 2.1090 9.9980 H 1 UNK1 0.0023 54 H -5.8350 5.0620 -0.1630 H 1 UNK1 0.0660 55 H -4.1950 5.0530 0.7350 H 1 UNK1 0.0660 56 H -5.6590 5.8940 1.4890 H 1 UNK1 0.0660 57 H -3.2100 2.2300 8.9400 H 1 UNK1 0.0154 58 H -1.6180 3.1480 8.7140 H 1 UNK1 0.0154 59 H -0.1070 0.8380 -1.8680 H 1 UNK1 0.1668 60 H 0.7700 1.1610 6.6210 H 1 UNK1 0.1589 61 H 2.3310 0.1220 6.5870 H 1 UNK1 0.1589 62 H 2.0740 2.0800 3.3630 H 1 UNK1 0.1673 63 H -3.9010 2.1660 0.9430 H 1 UNK1 0.1689 64 H -4.1840 3.2880 7.4030 H 1 UNK1 0.1685 65 H -0.6760 0.8930 7.9830 H 1 UNK1 -0.0820 @BOND 1 59 28 1 2 44 7 1 3 28 7 ar 4 28 16 ar 5 7 4 ar 6 54 24 1 7 16 26 ar 8 16 8 ar 9 26 18 ar 10 4 41 1 11 4 8 ar 12 55 24 1 13 24 56 1 14 24 36 1 15 63 31 1 16 8 17 ar 17 36 14 1 18 18 31 1 19 18 27 ar 20 31 13 1 21 17 27 ar 22 17 30 1 23 14 13 ar 24 14 5 ar 25 13 6 ar 26 39 2 1 27 62 30 1 28 30 11 1 29 42 5 1 30 5 10 ar 31 6 43 1 32 6 12 ar 33 2 11 ar 34 2 1 ar 35 11 9 ar 36 38 1 1 37 10 12 ar 38 10 21 1 39 1 3 ar 40 12 32 1 41 34 19 2 42 9 19 1 43 9 15 ar 44 19 29 am 45 45 21 1 46 35 20 2 47 21 46 1 48 21 47 1 49 29 61 1 50 29 60 1 51 3 15 ar 52 3 40 1 53 32 20 am 54 32 64 1 55 15 37 1 56 20 25 1 57 49 22 1 58 65 33 1 59 25 58 1 60 25 33 1 61 25 57 1 62 33 22 1 63 33 23 1 64 22 48 1 65 22 50 1 66 53 23 1 67 23 51 1 68 23 52 1 @MOLECULE 4_32 65 68 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.0010 5.5380 5.6080 C. 1 UNK1 -0.0571 2 C 0.1310 4.7770 4.4460 C. 1 UNK1 -0.0374 3 C -5.3520 3.2320 5.3300 C. 1 UNK1 -0.0345 4 C -5.7590 3.8710 4.1590 C. 1 UNK1 -0.0160 5 C 0.9300 5.4000 6.6400 C. 1 UNK1 -0.0256 6 C 1.9730 1.4250 0.5640 C. 1 UNK1 -0.0316 7 C -3.5200 2.2080 4.1350 C. 1 UNK1 -0.0111 8 C 1.6790 0.7210 -0.5850 C. 1 UNK1 0.0042 9 C 0.7460 1.8800 1.1110 C. 1 UNK1 0.0610 10 C 2.1180 3.7400 5.3470 C. 1 UNK1 0.0971 11 C -4.2320 2.4000 5.3180 C. 1 UNK1 0.0464 12 C 1.1890 3.8780 4.3160 C. 1 UNK1 0.0559 13 C -3.9270 2.8470 2.9640 C. 1 UNK1 0.0860 14 C -5.0460 3.6790 2.9760 C. 1 UNK1 0.1435 15 C 1.9880 4.5010 6.5090 C. 1 UNK1 0.1377 16 C -0.2640 1.4320 0.2690 C. 1 UNK1 0.1455 17 C 0.3500 2.6210 2.2230 C. 1 UNK1 0.1459 18 C -1.8380 2.3670 1.5240 C. 1 UNK1 0.2322 19 C 3.2340 2.8080 5.2380 C. 1 UNK1 0.2543 20 C -3.1580 0.4860 6.4410 C. 1 UNK1 0.2110 21 C -4.0730 2.3850 7.8290 C. 1 UNK1 0.0149 22 C -4.1240 -2.1650 7.6720 C. 1 UNK1 -0.1030 23 C -1.9370 -2.2240 8.6640 C. 1 UNK1 -0.1030 24 C -4.9170 5.6060 1.5890 C. 1 UNK1 0.0789 25 C -2.7950 -0.1660 7.7680 C. 1 UNK1 -0.0098 26 N -1.5840 1.6410 0.4160 N. 1 UNK1 -0.1943 27 N -0.9650 2.8660 2.4270 N. 1 UNK1 -0.1943 28 N 0.3190 0.7310 -0.7540 N. 1 UNK1 -0.3456 29 N 3.0350 1.5090 5.6940 N. 1 UNK1 -0.3657 30 N 1.3010 3.1170 3.1330 N. 1 UNK1 -0.3387 31 N -3.1960 2.6440 1.7730 N. 1 UNK1 -0.3211 32 N -3.8100 1.7360 6.5350 N. 1 UNK1 -0.3167 33 N -2.7680 -1.5940 7.6250 N. 1 UNK1 0.3818 34 O 4.3280 3.1640 4.7710 O.3 1 UNK1 -0.2677 35 O -2.9120 -0.1040 5.3860 O.3 1 UNK1 -0.2748 36 O -5.4610 4.3120 1.8430 O.3 1 UNK1 -0.4931 37 F 2.8740 4.3770 7.5080 F 1 UNK1 -0.2046 38 H -0.8350 6.2480 5.7110 H 1 UNK1 0.0619 39 H -0.6030 4.8860 3.6320 H 1 UNK1 0.0638 40 H -5.9150 3.3830 6.2650 H 1 UNK1 0.0639 41 H -6.6430 4.5280 4.1690 H 1 UNK1 0.0655 42 H 0.8280 6.0010 7.5570 H 1 UNK1 0.0646 43 H 2.9780 1.6020 0.9800 H 1 UNK1 0.0640 44 H -2.6350 1.5510 4.1250 H 1 UNK1 0.0660 45 H 2.4100 0.2350 -1.2500 H 1 UNK1 0.0807 46 H -4.6050 3.3780 7.6550 H 1 UNK1 0.0457 47 H -3.0960 2.5540 8.3920 H 1 UNK1 0.0457 48 H -4.7390 1.7080 8.4590 H 1 UNK1 0.0457 49 H -4.0640 -3.2980 7.5550 H 1 UNK1 0.0023 50 H -4.7700 -1.7170 6.8460 H 1 UNK1 0.0023 51 H -4.6010 -1.9160 8.6770 H 1 UNK1 0.0023 52 H -1.9390 -3.3550 8.5190 H 1 UNK1 0.0023 53 H -2.3310 -1.9570 9.7000 H 1 UNK1 0.0023 54 H -0.8680 -1.8360 8.5750 H 1 UNK1 0.0023 55 H -5.3470 6.0150 0.6150 H 1 UNK1 0.0660 56 H -3.7800 5.5510 1.5250 H 1 UNK1 0.0660 57 H -5.1960 6.3040 2.4450 H 1 UNK1 0.0660 58 H -3.5460 0.1340 8.5720 H 1 UNK1 0.0154 59 H -1.7590 0.1910 8.0820 H 1 UNK1 0.0154 60 H -0.2130 0.2580 -1.5690 H 1 UNK1 0.1668 61 H 2.0740 1.2180 6.0980 H 1 UNK1 0.1589 62 H 3.8420 0.7900 5.6450 H 1 UNK1 0.1589 63 H 2.3220 2.8650 2.8740 H 1 UNK1 0.1673 64 H -3.7970 2.7140 0.8750 H 1 UNK1 0.1689 65 H -2.3190 -1.8090 6.6220 H 1 UNK1 -0.0820 @BOND 1 60 28 1 2 45 8 1 3 28 8 ar 4 28 16 ar 5 8 6 ar 6 16 26 ar 7 16 9 ar 8 26 18 ar 9 6 43 1 10 6 9 ar 11 55 24 1 12 64 31 1 13 9 17 ar 14 18 31 1 15 18 27 ar 16 56 24 1 17 24 36 1 18 24 57 1 19 31 13 1 20 36 14 1 21 17 27 ar 22 17 30 1 23 63 30 1 24 13 14 ar 25 13 7 ar 26 14 4 ar 27 30 12 1 28 39 2 1 29 44 7 1 30 7 11 ar 31 4 41 1 32 4 3 ar 33 12 2 ar 34 12 10 ar 35 2 1 ar 36 34 19 2 37 19 10 1 38 19 29 am 39 11 3 ar 40 11 32 1 41 3 40 1 42 10 15 ar 43 35 20 2 44 1 38 1 45 1 5 ar 46 62 29 1 47 29 61 1 48 20 32 am 49 20 25 1 50 15 5 ar 51 15 37 1 52 32 21 1 53 65 33 1 54 5 42 1 55 50 22 1 56 49 22 1 57 33 22 1 58 33 25 1 59 33 23 1 60 46 21 1 61 22 51 1 62 25 59 1 63 25 58 1 64 21 47 1 65 21 48 1 66 52 23 1 67 54 23 1 68 23 53 1 @MOLECULE 27_1 69 73 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1910 5.0550 5.9030 C. 1 UNK1 -0.0571 2 C -0.0210 4.4560 4.6550 C. 1 UNK1 -0.0374 3 C 0.7720 4.8790 6.8970 C. 1 UNK1 -0.0256 4 C 2.0200 1.7840 0.3650 C. 1 UNK1 -0.0316 5 C -5.8560 3.9640 3.8410 C. 1 UNK1 -0.0127 6 C -3.2980 2.8130 4.1640 C. 1 UNK1 -0.0108 7 C 1.7630 1.2000 -0.8570 C. 1 UNK1 0.0042 8 C 0.7710 2.0530 0.9810 C. 1 UNK1 0.0610 9 C 2.0730 3.5050 5.3950 C. 1 UNK1 0.0971 10 C -5.2540 3.8930 5.0880 C. 1 UNK1 -0.0185 11 C -3.9900 3.3240 5.2530 C. 1 UNK1 0.0500 12 C 1.1110 3.6810 4.4010 C. 1 UNK1 0.0559 13 C -3.8980 2.8810 2.9030 C. 1 UNK1 0.0860 14 C -5.1670 3.4520 2.7410 C. 1 UNK1 0.1437 15 C 1.9040 4.1050 6.6430 C. 1 UNK1 0.1377 16 C -0.2150 1.6190 0.1040 C. 1 UNK1 0.1455 17 C 0.3370 2.6150 2.1810 C. 1 UNK1 0.1459 18 C -1.8360 2.2450 1.4850 C. 1 UNK1 0.2322 19 C 3.2650 2.7010 5.1570 C. 1 UNK1 0.2543 20 C -2.4170 2.9030 7.1410 C. 1 UNK1 0.2260 21 C -5.8140 4.3780 6.3850 C. 1 UNK1 -0.0075 22 C -4.7000 4.0200 7.3730 C. 1 UNK1 0.0304 23 C -0.3670 4.0610 10.8680 C. 1 UNK1 -0.1036 24 C 0.1840 1.7310 11.0650 C. 1 UNK1 -0.1036 25 C -5.4910 4.6820 0.7320 C. 1 UNK1 0.0789 26 C -2.2700 3.0880 8.6330 C. 1 UNK1 0.0118 27 C -0.9370 2.5380 9.0990 C. 1 UNK1 -0.0828 28 N -1.5440 1.6850 0.2930 N. 1 UNK1 -0.1943 29 N -0.9890 2.7100 2.4310 N. 1 UNK1 -0.1943 30 N 0.4030 1.1040 -1.0050 N. 1 UNK1 -0.3456 31 N -3.6100 3.3760 6.6100 N. 1 UNK1 -0.3116 32 N 3.1960 1.3440 5.4520 N. 1 UNK1 -0.3657 33 N 1.2620 3.0830 3.1320 N. 1 UNK1 -0.3387 34 N -3.2050 2.3620 1.7840 N. 1 UNK1 -0.3211 35 N -0.7850 2.6950 10.5270 N. 1 UNK1 0.3763 36 O 4.3110 3.2110 4.7230 O.3 1 UNK1 -0.2677 37 O -1.5090 2.3660 6.5070 O.3 1 UNK1 -0.2728 38 O -5.7500 3.5160 1.5100 O.3 1 UNK1 -0.4930 39 F 2.8220 3.9440 7.6070 F 1 UNK1 -0.2046 40 H -1.0840 5.6660 6.1030 H 1 UNK1 0.0619 41 H -0.7810 4.5940 3.8700 H 1 UNK1 0.0638 42 H 0.6380 5.3530 7.8830 H 1 UNK1 0.0646 43 H 3.0150 2.0010 0.7870 H 1 UNK1 0.0640 44 H -6.8540 4.4150 3.7210 H 1 UNK1 0.0658 45 H -2.3000 2.3640 4.2910 H 1 UNK1 0.0660 46 H 2.5180 0.8680 -1.5870 H 1 UNK1 0.0807 47 H -6.7910 3.8500 6.6440 H 1 UNK1 0.0331 48 H -6.0810 5.4870 6.3800 H 1 UNK1 0.0331 49 H -5.0910 3.3190 8.1820 H 1 UNK1 0.0496 50 H -4.3160 4.9600 7.8930 H 1 UNK1 0.0496 51 H -0.2560 4.1540 11.9990 H 1 UNK1 0.0023 52 H -1.1310 4.8140 10.4830 H 1 UNK1 0.0023 53 H 0.6360 4.2800 10.3730 H 1 UNK1 0.0023 54 H 0.2820 1.8780 12.1910 H 1 UNK1 0.0023 55 H 1.1970 1.8650 10.5600 H 1 UNK1 0.0023 56 H -0.1850 0.6720 10.8570 H 1 UNK1 0.0023 57 H -6.0360 4.6020 -0.2660 H 1 UNK1 0.0660 58 H -4.3700 4.8010 0.5610 H 1 UNK1 0.0660 59 H -5.8690 5.5990 1.2930 H 1 UNK1 0.0660 60 H -3.1230 2.5650 9.1790 H 1 UNK1 0.0342 61 H -2.3090 4.2020 8.8690 H 1 UNK1 0.0342 62 H -0.0850 3.0660 8.5560 H 1 UNK1 0.0063 63 H -0.9040 1.4240 8.8560 H 1 UNK1 0.0063 64 H -0.1040 0.6860 -1.8650 H 1 UNK1 0.1668 65 H 2.2760 0.9190 5.8300 H 1 UNK1 0.1589 66 H 4.0640 0.7130 5.3040 H 1 UNK1 0.1589 67 H 2.2940 2.9590 2.8310 H 1 UNK1 0.1673 68 H -3.8550 1.9820 1.0060 H 1 UNK1 0.1689 69 H -1.7850 2.4980 10.9930 H 1 UNK1 -0.0826 @BOND 1 64 30 1 2 46 7 1 3 30 7 ar 4 30 16 ar 5 7 4 ar 6 57 25 1 7 16 28 ar 8 16 8 ar 9 28 18 ar 10 4 43 1 11 4 8 ar 12 58 25 1 13 25 59 1 14 25 38 1 15 8 17 ar 16 68 34 1 17 18 34 1 18 18 29 ar 19 38 14 1 20 34 13 1 21 17 29 ar 22 17 33 1 23 14 13 ar 24 14 5 ar 25 67 33 1 26 13 6 ar 27 33 12 1 28 44 5 1 29 5 10 ar 30 41 2 1 31 6 45 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 36 19 2 37 10 11 ar 38 10 21 1 39 19 9 1 40 19 32 am 41 11 31 1 42 66 32 1 43 9 15 ar 44 32 65 1 45 1 40 1 46 1 3 ar 47 48 21 1 48 21 47 1 49 21 22 1 50 37 20 2 51 31 20 am 52 31 22 1 53 15 3 ar 54 15 39 1 55 3 42 1 56 20 26 1 57 22 50 1 58 22 49 1 59 62 27 1 60 26 61 1 61 26 27 1 62 26 60 1 63 63 27 1 64 27 35 1 65 53 23 1 66 52 23 1 67 35 23 1 68 35 69 1 69 35 24 1 70 55 24 1 71 56 24 1 72 23 51 1 73 24 54 1 @MOLECULE 22_1 85 90 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1920 5.0250 5.9210 C. 1 UNK1 -0.0571 2 C -0.0220 4.4330 4.6700 C. 1 UNK1 -0.0374 3 C 0.7680 4.8390 6.9170 C. 1 UNK1 -0.0256 4 C 2.0200 1.7810 0.3680 C. 1 UNK1 -0.0316 5 C -5.8560 3.9700 3.8380 C. 1 UNK1 -0.0127 6 C -3.3040 2.8060 4.1610 C. 1 UNK1 -0.0108 7 C 1.7630 1.2060 -0.8580 C. 1 UNK1 0.0042 8 C 0.7700 2.0510 0.9830 C. 1 UNK1 0.0610 9 C 2.0670 3.4700 5.4090 C. 1 UNK1 0.0971 10 C -5.2580 3.8880 5.0870 C. 1 UNK1 -0.0185 11 C -3.9960 3.3140 5.2510 C. 1 UNK1 0.0500 12 C 1.1080 3.6560 4.4140 C. 1 UNK1 0.0559 13 C -3.9000 2.8850 2.8980 C. 1 UNK1 0.0860 14 C -5.1670 3.4620 2.7370 C. 1 UNK1 0.1437 15 C 1.8970 4.0620 6.6600 C. 1 UNK1 0.1377 16 C -0.2150 1.6260 0.1000 C. 1 UNK1 0.1455 17 C 0.3350 2.6070 2.1850 C. 1 UNK1 0.1459 18 C -1.8370 2.2500 1.4810 C. 1 UNK1 0.2322 19 C 3.2570 2.6620 5.1690 C. 1 UNK1 0.2543 20 C -2.4300 2.8740 7.1400 C. 1 UNK1 0.2260 21 C -5.8190 4.3680 6.3850 C. 1 UNK1 -0.0075 22 C -4.7080 3.9990 7.3740 C. 1 UNK1 0.0304 23 C 0.2030 1.7060 11.0640 C. 1 UNK1 -0.1060 24 C -0.4520 4.0210 10.8940 C. 1 UNK1 -0.1060 25 C 0.3650 1.8640 12.5800 C. 1 UNK1 -0.1057 26 C -0.2910 4.1780 12.4100 C. 1 UNK1 -0.1057 27 C 1.2140 4.8430 14.6900 C. 1 UNK1 -0.0777 28 C 1.9540 2.4410 14.8550 C. 1 UNK1 -0.0777 29 C -5.4800 4.7060 0.7350 C. 1 UNK1 0.0789 30 C -2.2850 3.0490 8.6330 C. 1 UNK1 0.0118 31 C -0.9560 2.4900 9.0990 C. 1 UNK1 -0.0823 32 C 0.8710 3.3950 14.3720 C. 1 UNK1 -0.0840 33 N -1.5450 1.6970 0.2870 N. 1 UNK1 -0.1943 34 N -0.9910 2.7050 2.4330 N. 1 UNK1 -0.1943 35 N 0.4030 1.1160 -1.0100 N. 1 UNK1 -0.3456 36 N -3.6200 3.3550 6.6090 N. 1 UNK1 -0.3116 37 N -0.8050 2.6390 10.5460 N. 1 UNK1 0.3777 38 N 0.7190 3.2460 12.9270 N. 1 UNK1 0.3789 39 N 3.1820 1.3040 5.4550 N. 1 UNK1 -0.3657 40 N 1.2600 3.0650 3.1410 N. 1 UNK1 -0.3387 41 N -3.2060 2.3710 1.7780 N. 1 UNK1 -0.3211 42 O 4.3060 3.1710 4.7400 O.3 1 UNK1 -0.2677 43 O -1.5220 2.3380 6.5050 O.3 1 UNK1 -0.2728 44 O -5.7460 3.5360 1.5050 O.3 1 UNK1 -0.4930 45 F 2.8120 3.8910 7.6260 F 1 UNK1 -0.2046 46 H -1.0840 5.6390 6.1240 H 1 UNK1 0.0619 47 H -0.7790 4.5800 3.8840 H 1 UNK1 0.0638 48 H 0.6330 5.3070 7.9050 H 1 UNK1 0.0646 49 H 3.0140 1.9910 0.7940 H 1 UNK1 0.0640 50 H -6.8520 4.4250 3.7190 H 1 UNK1 0.0658 51 H -2.3080 2.3530 4.2870 H 1 UNK1 0.0660 52 H 2.5190 0.8760 -1.5890 H 1 UNK1 0.0807 53 H -6.7980 3.8410 6.6380 H 1 UNK1 0.0331 54 H -6.0820 5.4770 6.3860 H 1 UNK1 0.0331 55 H -5.1050 3.2940 8.1770 H 1 UNK1 0.0496 56 H -4.3220 4.9340 7.9000 H 1 UNK1 0.0496 57 H -0.0930 0.6340 10.8120 H 1 UNK1 0.0041 58 H 1.2010 1.9460 10.5700 H 1 UNK1 0.0041 59 H 0.5130 4.3220 10.3650 H 1 UNK1 0.0041 60 H -1.2960 4.7050 10.5500 H 1 UNK1 0.0041 61 H 1.1650 1.1480 12.9630 H 1 UNK1 0.0041 62 H -0.6310 1.6130 13.0750 H 1 UNK1 0.0041 63 H -1.2900 3.9990 12.9290 H 1 UNK1 0.0041 64 H 0.0590 5.2410 12.6250 H 1 UNK1 0.0041 65 H 1.3340 4.9670 15.8170 H 1 UNK1 0.0214 66 H 0.3960 5.5360 14.3020 H 1 UNK1 0.0214 67 H 2.1930 5.1180 14.1760 H 1 UNK1 0.0214 68 H 2.0820 2.5490 15.9820 H 1 UNK1 0.0214 69 H 2.9390 2.6600 14.3230 H 1 UNK1 0.0214 70 H 1.6450 1.3700 14.6140 H 1 UNK1 0.0214 71 H -6.0240 4.6350 -0.2650 H 1 UNK1 0.0660 72 H -4.3590 4.8220 0.5670 H 1 UNK1 0.0660 73 H -5.8560 5.6210 1.3010 H 1 UNK1 0.0660 74 H -3.1420 2.5260 9.1740 H 1 UNK1 0.0342 75 H -2.3210 4.1620 8.8770 H 1 UNK1 0.0342 76 H -0.1010 3.0190 8.5620 H 1 UNK1 0.0064 77 H -0.9270 1.3790 8.8490 H 1 UNK1 0.0064 78 H -0.0990 3.1350 14.9120 H 1 UNK1 0.0089 79 H -0.1030 0.7060 -1.8740 H 1 UNK1 0.1668 80 H -1.7890 2.3960 11.0220 H 1 UNK1 -0.0820 81 H 1.7020 3.4890 12.4480 H 1 UNK1 -0.0816 82 H 2.2580 0.8800 5.8280 H 1 UNK1 0.1589 83 H 4.0470 0.6710 5.3050 H 1 UNK1 0.1589 84 H 2.2920 2.9390 2.8420 H 1 UNK1 0.1673 85 H -3.8560 1.9980 0.9960 H 1 UNK1 0.1689 @BOND 1 79 35 1 2 52 7 1 3 35 7 ar 4 35 16 ar 5 7 4 ar 6 71 29 1 7 16 33 ar 8 16 8 ar 9 33 18 ar 10 4 49 1 11 4 8 ar 12 72 29 1 13 29 73 1 14 29 44 1 15 8 17 ar 16 85 41 1 17 18 41 1 18 18 34 ar 19 44 14 1 20 41 13 1 21 17 34 ar 22 17 40 1 23 14 13 ar 24 14 5 ar 25 84 40 1 26 13 6 ar 27 40 12 1 28 50 5 1 29 5 10 ar 30 47 2 1 31 6 51 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 42 19 2 37 10 11 ar 38 10 21 1 39 19 9 1 40 19 39 am 41 11 36 1 42 83 39 1 43 9 15 ar 44 39 82 1 45 1 46 1 46 1 3 ar 47 21 54 1 48 21 53 1 49 21 22 1 50 43 20 2 51 36 20 am 52 36 22 1 53 15 3 ar 54 15 45 1 55 3 48 1 56 20 30 1 57 22 56 1 58 22 55 1 59 76 31 1 60 30 75 1 61 30 31 1 62 30 74 1 63 77 31 1 64 31 37 1 65 59 24 1 66 37 24 1 67 37 80 1 68 37 23 1 69 60 24 1 70 58 23 1 71 57 23 1 72 24 26 1 73 23 25 1 74 26 64 1 75 26 38 1 76 26 63 1 77 81 38 1 78 25 38 1 79 25 61 1 80 25 62 1 81 38 32 1 82 67 27 1 83 66 27 1 84 69 28 1 85 32 27 1 86 32 28 1 87 32 78 1 88 70 28 1 89 27 65 1 90 28 68 1 @MOLECULE 12_8 66 70 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0400 5.4120 5.6820 C. 1 UNK1 -0.0571 2 C 0.1040 4.7050 4.4890 C. 1 UNK1 -0.0374 3 C 0.8870 5.2400 6.7100 C. 1 UNK1 -0.0256 4 C 2.0030 1.5510 0.4700 C. 1 UNK1 -0.0316 5 C -5.7880 3.7540 4.1230 C. 1 UNK1 -0.0127 6 C -3.5010 2.1000 4.0500 C. 1 UNK1 -0.0108 7 C 1.7220 0.8940 -0.7100 C. 1 UNK1 0.0042 8 C 0.7680 1.9650 1.0310 C. 1 UNK1 0.0610 9 C 2.1010 3.6540 5.3510 C. 1 UNK1 0.0971 10 C -5.3640 3.0660 5.2500 C. 1 UNK1 -0.0185 11 C -4.2340 2.2470 5.2180 C. 1 UNK1 0.0500 12 C 1.1740 3.8260 4.3230 C. 1 UNK1 0.0559 13 C -3.9210 2.7900 2.9080 C. 1 UNK1 0.0860 14 C -5.0570 3.6120 2.9440 C. 1 UNK1 0.1437 15 C 1.9580 4.3610 6.5450 C. 1 UNK1 0.1377 16 C -0.2330 1.5420 0.1660 C. 1 UNK1 0.1455 17 C 0.3580 2.6520 2.1730 C. 1 UNK1 0.1459 18 C -1.8240 2.4010 1.4550 C. 1 UNK1 0.2322 19 C 3.2290 2.7420 5.2050 C. 1 UNK1 0.2543 20 C -2.9940 0.7980 6.8230 C. 1 UNK1 0.2442 21 C -5.9990 3.0800 6.6020 C. 1 UNK1 -0.0075 22 C -5.0850 2.1420 7.3980 C. 1 UNK1 0.0305 23 C -1.5280 -0.3860 10.0170 C. 1 UNK1 0.0135 24 C -4.9320 5.5900 1.6310 C. 1 UNK1 0.0789 25 C 0.4120 1.2030 8.5920 C. 1 UNK1 0.0583 26 C -3.0060 0.3260 8.2580 C. 1 UNK1 0.1031 27 N -1.5560 1.7280 0.3170 N. 1 UNK1 -0.1943 28 N -0.9600 2.8710 2.3830 N. 1 UNK1 -0.1943 29 N 0.3610 0.8950 -0.8840 N. 1 UNK1 -0.3456 30 N -4.0230 1.6670 6.4870 N. 1 UNK1 -0.3104 31 N 3.0460 1.4220 5.6030 N. 1 UNK1 -0.3657 32 N 1.3000 3.1190 3.1080 N. 1 UNK1 -0.3387 33 N -3.1840 2.6490 1.7100 N. 1 UNK1 -0.3211 34 N -1.6450 0.0820 8.6280 N. 1 UNK1 -0.1822 35 O 4.3200 3.1320 4.7590 O.3 1 UNK1 -0.2677 36 O -2.1080 0.4010 6.0650 O.3 1 UNK1 -0.2712 37 O -5.4650 4.2830 1.8290 O.3 1 UNK1 -0.4930 38 O -0.9960 1.3970 8.6480 O.3 1 UNK1 -0.3000 39 F 2.8420 4.2040 7.5410 F 1 UNK1 -0.2046 40 H -0.8850 6.1060 5.8130 H 1 UNK1 0.0619 41 H -0.6280 4.8400 3.6770 H 1 UNK1 0.0638 42 H 0.7740 5.7980 7.6530 H 1 UNK1 0.0646 43 H 3.0030 1.7220 0.8970 H 1 UNK1 0.0640 44 H -6.6810 4.3980 4.1580 H 1 UNK1 0.0658 45 H -2.6090 1.4540 4.0220 H 1 UNK1 0.0660 46 H 2.4610 0.4480 -1.3940 H 1 UNK1 0.0807 47 H -7.0700 2.6910 6.5670 H 1 UNK1 0.0331 48 H -6.0870 4.1230 7.0540 H 1 UNK1 0.0331 49 H -5.6790 1.2620 7.8140 H 1 UNK1 0.0496 50 H -4.6270 2.6950 8.2840 H 1 UNK1 0.0496 51 H -2.0080 -1.4150 10.1140 H 1 UNK1 0.0414 52 H -2.0310 0.3520 10.7260 H 1 UNK1 0.0414 53 H -0.4250 -0.4590 10.2960 H 1 UNK1 0.0414 54 H -5.3550 6.0310 0.6680 H 1 UNK1 0.0660 55 H -3.7940 5.5490 1.5790 H 1 UNK1 0.0660 56 H -5.2290 6.2540 2.5090 H 1 UNK1 0.0660 57 H 0.9360 2.2160 8.6060 H 1 UNK1 0.0544 58 H 0.6940 0.6260 7.6500 H 1 UNK1 0.0544 59 H 0.7430 0.5970 9.4990 H 1 UNK1 0.0544 60 H -3.6290 -0.6220 8.3660 H 1 UNK1 0.0548 61 H -3.4740 1.1120 8.9380 H 1 UNK1 0.0548 62 H -0.1610 0.4510 -1.7220 H 1 UNK1 0.1668 63 H 2.0870 1.1010 5.9890 H 1 UNK1 0.1589 64 H 3.8620 0.7150 5.5250 H 1 UNK1 0.1589 65 H 2.3250 2.8920 2.8430 H 1 UNK1 0.1673 66 H -3.7840 2.7520 0.8140 H 1 UNK1 0.1689 @BOND 1 62 29 1 2 46 7 1 3 29 7 ar 4 29 16 ar 5 7 4 ar 6 16 27 ar 7 16 8 ar 8 27 18 ar 9 4 43 1 10 4 8 ar 11 54 24 1 12 66 33 1 13 8 17 ar 14 18 33 1 15 18 28 ar 16 55 24 1 17 24 37 1 18 24 56 1 19 33 13 1 20 37 14 1 21 17 28 ar 22 17 32 1 23 65 32 1 24 13 14 ar 25 13 6 ar 26 14 5 ar 27 32 12 1 28 41 2 1 29 45 6 1 30 6 11 ar 31 5 44 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 35 19 2 37 19 9 1 38 19 31 am 39 11 10 ar 40 11 30 1 41 10 21 1 42 9 15 ar 43 64 31 1 44 31 63 1 45 1 40 1 46 1 3 ar 47 36 20 2 48 30 20 am 49 30 22 1 50 15 3 ar 51 15 39 1 52 47 21 1 53 21 48 1 54 21 22 1 55 3 42 1 56 20 26 1 57 22 49 1 58 22 50 1 59 58 25 1 60 26 60 1 61 26 34 1 62 26 61 1 63 25 57 1 64 25 38 1 65 25 59 1 66 34 38 1 67 34 23 1 68 23 51 1 69 23 53 1 70 23 52 1 @MOLECULE 8_6 60 64 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.2080 5.4220 5.5750 C. 1 UNK1 -0.0571 2 C -0.0250 4.6900 4.4020 C. 1 UNK1 -0.0374 3 C 0.7230 5.3250 6.6100 C. 1 UNK1 -0.0256 4 C 2.0460 1.5270 0.4750 C. 1 UNK1 -0.0316 5 C -5.8590 3.4320 4.0500 C. 1 UNK1 -0.0127 6 C -3.4920 1.8940 4.0270 C. 1 UNK1 -0.0108 7 C 1.8030 0.8260 -0.6860 C. 1 UNK1 0.0042 8 C 0.7900 1.8940 1.0230 C. 1 UNK1 0.0610 9 C 2.0200 3.7660 5.2970 C. 1 UNK1 0.0971 10 C -5.4060 2.7980 5.1960 C. 1 UNK1 -0.0185 11 C -4.2350 2.0360 5.1900 C. 1 UNK1 0.0499 12 C 1.0890 3.8620 4.2630 C. 1 UNK1 0.0559 13 C -3.9420 2.5310 2.8670 C. 1 UNK1 0.0860 14 C -5.1180 3.2950 2.8770 C. 1 UNK1 0.1437 15 C 1.8370 4.4980 6.4710 C. 1 UNK1 0.1377 16 C -0.1860 1.3970 0.1680 C. 1 UNK1 0.1455 17 C 0.3420 2.5900 2.1450 C. 1 UNK1 0.1459 18 C -1.8230 2.2090 1.4280 C. 1 UNK1 0.2322 19 C 3.1930 2.9090 5.1790 C. 1 UNK1 0.2543 20 C -2.9290 0.6970 6.8360 C. 1 UNK1 0.2103 21 C -6.0450 2.8160 6.5460 C. 1 UNK1 -0.0075 22 C -5.0870 1.9480 7.3700 C. 1 UNK1 0.0303 23 C -5.0890 5.2400 1.5100 C. 1 UNK1 0.0789 24 C -2.9220 0.2650 8.2840 C. 1 UNK1 -0.0147 25 N -1.5170 1.5190 0.3110 N. 1 UNK1 -0.1943 26 N -0.9870 2.7470 2.3450 N. 1 UNK1 -0.1943 27 N 0.4450 0.7520 -0.8630 N. 1 UNK1 -0.3456 28 N -3.9990 1.5030 6.4740 N. 1 UNK1 -0.3131 29 N 3.0760 1.5930 5.6120 N. 1 UNK1 -0.3657 30 N -1.7600 -0.5490 8.4710 N. 1 UNK1 0.3840 31 N 1.2550 3.1300 3.0680 N. 1 UNK1 -0.3387 32 N -3.1940 2.3950 1.6740 N. 1 UNK1 -0.3211 33 O 4.2650 3.3410 4.7240 O.3 1 UNK1 -0.2677 34 O -2.0210 0.3240 6.0920 O.3 1 UNK1 -0.2748 35 O -5.5550 3.9130 1.7430 O.3 1 UNK1 -0.4930 36 F 2.7240 4.4140 7.4720 F 1 UNK1 -0.2046 37 H -1.0880 6.0750 5.6850 H 1 UNK1 0.0619 38 H -0.7600 4.7660 3.5850 H 1 UNK1 0.0638 39 H 0.5780 5.9030 7.5360 H 1 UNK1 0.0646 40 H 3.0350 1.7600 0.9010 H 1 UNK1 0.0640 41 H -6.7840 4.0310 4.0650 H 1 UNK1 0.0658 42 H -2.5680 1.2950 4.0190 H 1 UNK1 0.0660 43 H 2.5660 0.3990 -1.3560 H 1 UNK1 0.0807 44 H -7.0950 2.3730 6.5190 H 1 UNK1 0.0331 45 H -6.1870 3.8650 6.9690 H 1 UNK1 0.0331 46 H -5.6370 1.0520 7.8090 H 1 UNK1 0.0496 47 H -4.6610 2.5480 8.2410 H 1 UNK1 0.0496 48 H -5.5300 5.6320 0.5340 H 1 UNK1 0.0660 49 H -3.9500 5.2560 1.4620 H 1 UNK1 0.0660 50 H -5.4230 5.9110 2.3690 H 1 UNK1 0.0660 51 H -3.8680 -0.3190 8.5350 H 1 UNK1 0.0144 52 H -2.8960 1.1710 8.9760 H 1 UNK1 0.0144 53 H -0.0520 0.2600 -1.6890 H 1 UNK1 0.1668 54 H 2.1330 1.2350 6.0060 H 1 UNK1 0.1589 55 H 3.9270 0.9270 5.5560 H 1 UNK1 0.1589 56 H -1.8070 -1.4310 7.7820 H 1 UNK1 -0.0894 57 H -1.6930 -0.8910 9.5350 H 1 UNK1 -0.0894 58 H -0.8460 0.0550 8.2350 H 1 UNK1 -0.0894 59 H 2.2910 2.9470 2.8110 H 1 UNK1 0.1673 60 H -3.7960 2.4420 0.7750 H 1 UNK1 0.1689 @BOND 1 53 27 1 2 43 7 1 3 27 7 ar 4 27 16 ar 5 7 4 ar 6 16 25 ar 7 16 8 ar 8 25 18 ar 9 4 40 1 10 4 8 ar 11 48 23 1 12 60 32 1 13 8 17 ar 14 18 32 1 15 18 26 ar 16 49 23 1 17 23 35 1 18 23 50 1 19 32 13 1 20 35 14 1 21 17 26 ar 22 17 31 1 23 59 31 1 24 13 14 ar 25 13 6 ar 26 14 5 ar 27 31 12 1 28 38 2 1 29 42 6 1 30 6 11 ar 31 5 41 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 33 19 2 37 19 9 1 38 19 29 am 39 11 10 ar 40 11 28 1 41 10 21 1 42 9 15 ar 43 55 29 1 44 1 37 1 45 1 3 ar 46 29 54 1 47 34 20 2 48 15 3 ar 49 15 36 1 50 28 20 am 51 28 22 1 52 44 21 1 53 21 45 1 54 21 22 1 55 3 39 1 56 20 24 1 57 22 46 1 58 22 47 1 59 56 30 1 60 58 30 1 61 24 30 1 62 24 51 1 63 24 52 1 64 30 57 1 @MOLECULE 25_3 66 70 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.1210 5.7310 5.4460 C. 1 UNK1 -0.0571 2 C 0.2250 4.9120 4.3220 C. 1 UNK1 -0.0374 3 C 1.0490 5.6150 6.4810 C. 1 UNK1 -0.0256 4 C 1.9570 1.3290 0.5980 C. 1 UNK1 -0.0316 5 C -5.7040 4.1790 4.0740 C. 1 UNK1 -0.0127 6 C -3.4880 2.4310 4.1410 C. 1 UNK1 -0.0108 7 C 1.6390 0.5800 -0.5150 C. 1 UNK1 0.0042 8 C 0.7460 1.8440 1.1260 C. 1 UNK1 0.0610 9 C 2.1840 3.8620 5.2670 C. 1 UNK1 0.0971 10 C -5.3000 3.5790 5.2570 C. 1 UNK1 -0.0185 11 C -4.2040 2.7140 5.2940 C. 1 UNK1 0.0499 12 C 1.2560 3.9780 4.2320 C. 1 UNK1 0.0559 13 C -3.8890 3.0310 2.9430 C. 1 UNK1 0.0860 14 C -4.9900 3.8990 2.9090 C. 1 UNK1 0.1437 15 C 2.0800 4.6810 6.3910 C. 1 UNK1 0.1377 16 C -0.2800 1.3860 0.3080 C. 1 UNK1 0.1455 17 C 0.3740 2.6490 2.2030 C. 1 UNK1 0.1459 18 C -1.8230 2.4240 1.5200 C. 1 UNK1 0.2322 19 C 3.2730 2.8950 5.1990 C. 1 UNK1 0.2543 20 C -3.0100 1.3670 7.0190 C. 1 UNK1 0.2112 21 C -5.9210 3.7420 6.6050 C. 1 UNK1 -0.0075 22 C -5.0400 2.8440 7.4790 C. 1 UNK1 0.0303 23 C -1.6100 -0.0180 10.1220 C. 1 UNK1 -0.1030 24 C -0.9050 2.0080 9.0410 C. 1 UNK1 -0.1030 25 C -4.7960 5.7430 1.4200 C. 1 UNK1 0.0789 26 C -3.0290 1.0290 8.4910 C. 1 UNK1 -0.0098 27 N -1.5930 1.6390 0.4480 N. 1 UNK1 -0.1943 28 N -0.9330 2.9400 2.3980 N. 1 UNK1 -0.1943 29 N 0.2790 0.6210 -0.6810 N. 1 UNK1 -0.3456 30 N -4.0060 2.2440 6.6090 N. 1 UNK1 -0.3131 31 N 3.0390 1.6250 5.7160 N. 1 UNK1 -0.3657 32 N 1.3430 3.1590 3.0860 N. 1 UNK1 -0.3387 33 N -3.1690 2.7510 1.7590 N. 1 UNK1 -0.3211 34 N -1.6770 0.7630 8.8750 N. 1 UNK1 0.3818 35 O 4.3750 3.1960 4.7140 O.3 1 UNK1 -0.2677 36 O -2.1480 0.8660 6.2960 O.3 1 UNK1 -0.2748 37 O -5.3800 4.4820 1.7400 O.3 1 UNK1 -0.4930 38 F 2.9660 4.5790 7.3930 F 1 UNK1 -0.2046 39 H -0.6940 6.4680 5.5170 H 1 UNK1 0.0619 40 H -0.5080 5.0040 3.5040 H 1 UNK1 0.0638 41 H 0.9660 6.2610 7.3700 H 1 UNK1 0.0646 42 H 2.9680 1.4960 1.0040 H 1 UNK1 0.0640 43 H -6.5700 4.8600 4.0540 H 1 UNK1 0.0658 44 H -2.6230 1.7490 4.1670 H 1 UNK1 0.0660 45 H 2.3540 0.0430 -1.1580 H 1 UNK1 0.0807 46 H -7.0080 3.3970 6.6100 H 1 UNK1 0.0331 47 H -5.9630 4.8250 6.9600 H 1 UNK1 0.0331 48 H -5.6650 2.0310 7.9770 H 1 UNK1 0.0496 49 H -4.5520 3.4560 8.3080 H 1 UNK1 0.0496 50 H -0.5200 -0.2090 10.3940 H 1 UNK1 0.0023 51 H -2.1650 -1.0070 9.9990 H 1 UNK1 0.0023 52 H -2.1080 0.5720 10.9610 H 1 UNK1 0.0023 53 H 0.1640 1.7550 9.3460 H 1 UNK1 0.0023 54 H -1.3930 2.6730 9.8280 H 1 UNK1 0.0023 55 H -0.8880 2.5740 8.0520 H 1 UNK1 0.0023 56 H -5.2080 6.1120 0.4230 H 1 UNK1 0.0660 57 H -3.6610 5.6500 1.3670 H 1 UNK1 0.0660 58 H -5.0580 6.4950 2.2350 H 1 UNK1 0.0660 59 H -3.6900 0.1210 8.6880 H 1 UNK1 0.0154 60 H -3.4590 1.8930 9.0980 H 1 UNK1 0.0154 61 H -0.2690 0.1260 -1.4720 H 1 UNK1 0.1668 62 H 2.0710 1.3810 6.1360 H 1 UNK1 0.1589 63 H 3.8250 0.8810 5.7000 H 1 UNK1 0.1589 64 H 2.3550 2.8660 2.8370 H 1 UNK1 0.1673 65 H -3.7720 2.7960 0.8610 H 1 UNK1 0.1689 66 H -1.2240 0.1630 8.0440 H 1 UNK1 -0.0820 @BOND 1 61 29 1 2 45 7 1 3 29 7 ar 4 29 16 ar 5 7 4 ar 6 16 27 ar 7 16 8 ar 8 56 25 1 9 27 18 ar 10 4 42 1 11 4 8 ar 12 65 33 1 13 8 17 ar 14 57 25 1 15 25 37 1 16 25 58 1 17 18 33 1 18 18 28 ar 19 37 14 1 20 33 13 1 21 17 28 ar 22 17 32 1 23 64 32 1 24 14 13 ar 25 14 5 ar 26 13 6 ar 27 32 12 1 28 40 2 1 29 43 5 1 30 5 10 ar 31 6 44 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 35 19 2 37 19 9 1 38 19 31 am 39 10 11 ar 40 10 21 1 41 9 15 ar 42 11 30 1 43 1 39 1 44 1 3 ar 45 63 31 1 46 31 62 1 47 36 20 2 48 15 3 ar 49 15 38 1 50 3 41 1 51 21 46 1 52 21 47 1 53 21 22 1 54 30 20 am 55 30 22 1 56 20 26 1 57 22 48 1 58 22 49 1 59 66 34 1 60 55 24 1 61 26 59 1 62 26 34 1 63 26 60 1 64 34 24 1 65 34 23 1 66 24 53 1 67 24 54 1 68 51 23 1 69 23 50 1 70 23 52 1 @MOLECULE 9_6 63 67 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C 0.1200 5.6130 5.5750 C. 1 UNK1 -0.0571 2 C 0.2280 4.8500 4.4120 C. 1 UNK1 -0.0374 3 C 1.0380 5.4380 6.6110 C. 1 UNK1 -0.0256 4 C 1.9680 1.4420 0.5310 C. 1 UNK1 -0.0316 5 C -5.7030 4.1770 4.0770 C. 1 UNK1 -0.0127 6 C -3.5010 2.4100 4.0760 C. 1 UNK1 -0.0108 7 C 1.6550 0.7520 -0.6200 C. 1 UNK1 0.0042 8 C 0.7560 1.9400 1.0730 C. 1 UNK1 0.0610 9 C 2.1720 3.7390 5.3210 C. 1 UNK1 0.0971 10 C -5.3140 3.5160 5.2320 C. 1 UNK1 -0.0185 11 C -4.2260 2.6410 5.2370 C. 1 UNK1 0.0499 12 C 1.2540 3.9130 4.2850 C. 1 UNK1 0.0559 13 C -3.8870 3.0720 2.9070 C. 1 UNK1 0.0860 14 C -4.9800 3.9490 2.9060 C. 1 UNK1 0.1437 15 C 2.0640 4.5020 6.4840 C. 1 UNK1 0.1377 16 C -0.2660 1.5310 0.2250 C. 1 UNK1 0.1455 17 C 0.3800 2.6930 2.1850 C. 1 UNK1 0.1459 18 C -1.8120 2.5200 1.4740 C. 1 UNK1 0.2322 19 C 3.2530 2.7680 5.2160 C. 1 UNK1 0.2543 20 C -3.0570 1.2020 6.9020 C. 1 UNK1 0.2108 21 C -5.9460 3.6180 6.5810 C. 1 UNK1 -0.0075 22 C -5.0800 2.6700 7.4170 C. 1 UNK1 0.0303 23 C -1.9560 -0.6100 9.9380 C. 1 UNK1 -0.1054 24 C -4.7590 5.8630 1.5120 C. 1 UNK1 0.0789 25 C -3.0920 0.7910 8.3560 C. 1 UNK1 -0.0122 26 N -1.5780 1.7870 0.3660 N. 1 UNK1 -0.1943 27 N -0.9260 2.9850 2.3830 N. 1 UNK1 -0.1943 28 N 0.2960 0.8120 -0.7960 N. 1 UNK1 -0.3456 29 N -4.0420 2.1050 6.5280 N. 1 UNK1 -0.3131 30 N 3.0050 1.4760 5.6670 N. 1 UNK1 -0.3657 31 N 1.3440 3.1520 3.1010 N. 1 UNK1 -0.3387 32 N -3.1580 2.8450 1.7160 N. 1 UNK1 -0.3211 33 N -2.0170 -0.1310 8.5540 N. 1 UNK1 0.3830 34 O 4.3620 3.0840 4.7550 O.3 1 UNK1 -0.2677 35 O -2.1930 0.7300 6.1630 O.3 1 UNK1 -0.2748 36 O -5.3550 4.5930 1.7640 O.3 1 UNK1 -0.4930 37 F 2.9390 4.3440 7.4870 F 1 UNK1 -0.2046 38 H -0.6900 6.3520 5.6760 H 1 UNK1 0.0619 39 H -0.4960 4.9880 3.5940 H 1 UNK1 0.0638 40 H 0.9530 6.0410 7.5300 H 1 UNK1 0.0646 41 H 2.9760 1.5810 0.9530 H 1 UNK1 0.0640 42 H -6.5630 4.8650 4.0830 H 1 UNK1 0.0658 43 H -2.6420 1.7210 4.0770 H 1 UNK1 0.0660 44 H 2.3710 0.2410 -1.2830 H 1 UNK1 0.0807 45 H -7.0350 3.2810 6.5600 H 1 UNK1 0.0331 46 H -5.9830 4.6820 6.9890 H 1 UNK1 0.0331 47 H -5.7160 1.8390 7.8690 H 1 UNK1 0.0496 48 H -4.5950 3.2360 8.2800 H 1 UNK1 0.0496 49 H -1.0880 -1.3410 10.0500 H 1 UNK1 0.0019 50 H -2.9370 -1.1160 10.2240 H 1 UNK1 0.0019 51 H -1.7920 0.2770 10.6350 H 1 UNK1 0.0019 52 H -5.1600 6.2840 0.5310 H 1 UNK1 0.0660 53 H -3.6240 5.7640 1.4640 H 1 UNK1 0.0660 54 H -5.0230 6.5760 2.3610 H 1 UNK1 0.0660 55 H -4.0910 0.3080 8.6150 H 1 UNK1 0.0149 56 H -2.9750 1.7000 9.0340 H 1 UNK1 0.0149 57 H -0.2490 0.3600 -1.6160 H 1 UNK1 0.1668 58 H 2.0320 1.2190 6.0650 H 1 UNK1 0.1589 59 H 3.7850 0.7270 5.6200 H 1 UNK1 0.1589 60 H 2.3560 2.8630 2.8470 H 1 UNK1 0.1673 61 H -3.7520 2.9400 0.8160 H 1 UNK1 0.1689 62 H -2.1280 -1.0000 7.8560 H 1 UNK1 -0.0857 63 H -1.0600 0.4090 8.3390 H 1 UNK1 -0.0857 @BOND 1 57 28 1 2 44 7 1 3 28 7 ar 4 28 16 ar 5 7 4 ar 6 16 26 ar 7 16 8 ar 8 26 18 ar 9 4 41 1 10 4 8 ar 11 52 24 1 12 61 32 1 13 8 17 ar 14 53 24 1 15 18 32 1 16 18 27 ar 17 24 36 1 18 24 54 1 19 32 13 1 20 36 14 1 21 17 27 ar 22 17 31 1 23 60 31 1 24 14 13 ar 25 14 5 ar 26 13 6 ar 27 31 12 1 28 39 2 1 29 6 43 1 30 6 11 ar 31 5 42 1 32 5 10 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 34 19 2 37 19 9 1 38 19 30 am 39 10 11 ar 40 10 21 1 41 11 29 1 42 9 15 ar 43 1 38 1 44 1 3 ar 45 59 30 1 46 30 58 1 47 35 20 2 48 15 3 ar 49 15 37 1 50 29 20 am 51 29 22 1 52 45 21 1 53 21 46 1 54 21 22 1 55 3 40 1 56 20 25 1 57 22 47 1 58 22 48 1 59 62 33 1 60 63 33 1 61 25 33 1 62 25 55 1 63 25 56 1 64 33 23 1 65 23 49 1 66 23 50 1 67 23 51 1 @MOLECULE 1_1 68 72 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1020 5.3130 5.7630 C. 1 UNK1 -0.0571 2 C -3.9250 3.5930 5.3090 C. 1 UNK1 -0.0363 3 C 0.0430 4.6230 4.5600 C. 1 UNK1 -0.0374 4 C -3.2730 2.9970 4.2290 C. 1 UNK1 -0.0328 5 C 0.8720 5.1970 6.7550 C. 1 UNK1 -0.0256 6 C 1.9920 1.6200 0.4500 C. 1 UNK1 -0.0316 7 C -5.7880 4.1500 3.8760 C. 1 UNK1 0.0053 8 C 1.7110 0.9530 -0.7230 C. 1 UNK1 0.0042 9 C 0.7550 1.9500 1.0600 C. 1 UNK1 0.0610 10 C 2.1350 3.7010 5.3400 C. 1 UNK1 0.0971 11 C -5.1820 4.1700 5.1320 C. 1 UNK1 0.0416 12 C 1.1610 3.8170 4.3480 C. 1 UNK1 0.0559 13 C -3.8790 2.9770 2.9730 C. 1 UNK1 0.0842 14 C -5.1360 3.5540 2.7960 C. 1 UNK1 0.1453 15 C 1.9900 4.3910 6.5440 C. 1 UNK1 0.1377 16 C -0.2480 1.4670 0.2290 C. 1 UNK1 0.1455 17 C 0.3440 2.6030 2.2220 C. 1 UNK1 0.1459 18 C -1.8430 2.2140 1.5820 C. 1 UNK1 0.2322 19 C 3.3130 2.8650 5.1470 C. 1 UNK1 0.2543 20 C -7.3030 4.7750 6.2640 C. 1 UNK1 0.0328 21 C -5.1690 5.8870 6.8930 C. 1 UNK1 0.0328 22 C -7.7920 4.9960 7.6990 C. 1 UNK1 0.0316 23 C -5.7300 6.0720 8.3060 C. 1 UNK1 0.0316 24 C -9.0630 5.9970 9.6200 C. 1 UNK1 0.0021 25 C -7.4410 7.7420 9.9700 C. 1 UNK1 0.0021 26 C -5.4860 4.6490 0.7140 C. 1 UNK1 0.0789 27 N -1.5740 1.5650 0.4300 N. 1 UNK1 -0.1943 28 N -0.9780 2.7340 2.4810 N. 1 UNK1 -0.1943 29 N 0.3480 0.8650 -0.8470 N. 1 UNK1 -0.3456 30 N -5.8370 4.7670 6.2160 N. 1 UNK1 -0.3680 31 N -7.1900 6.2060 8.2670 N. 1 UNK1 -0.2375 32 N 3.2310 1.5340 5.5400 N. 1 UNK1 -0.3657 33 N 1.2870 3.1260 3.1240 N. 1 UNK1 -0.3387 34 N -3.2070 2.3710 1.8890 N. 1 UNK1 -0.3212 35 N -7.6450 6.3520 9.5720 N. 1 UNK1 -0.2463 36 O 4.3590 3.3270 4.6630 O.3 1 UNK1 -0.2677 37 O -5.7450 3.5440 1.5770 O.3 1 UNK1 -0.4930 38 F 2.9190 4.2870 7.5050 F 1 UNK1 -0.2046 39 H -0.9850 5.9500 5.9300 H 1 UNK1 0.0619 40 H -3.4460 3.6090 6.3010 H 1 UNK1 0.0639 41 H -0.7260 4.7150 3.7760 H 1 UNK1 0.0638 42 H -2.2800 2.5410 4.3690 H 1 UNK1 0.0640 43 H 0.7570 5.7420 7.7050 H 1 UNK1 0.0646 44 H 2.9940 1.8540 0.8420 H 1 UNK1 0.0640 45 H -6.7810 4.6060 3.7360 H 1 UNK1 0.0675 46 H 2.4510 0.5590 -1.4370 H 1 UNK1 0.0807 47 H -7.7130 5.5900 5.5810 H 1 UNK1 0.0501 48 H -7.6830 3.7620 5.9040 H 1 UNK1 0.0501 49 H -4.0450 5.7010 6.9400 H 1 UNK1 0.0501 50 H -5.3640 6.8390 6.2980 H 1 UNK1 0.0501 51 H -7.5350 4.0920 8.3430 H 1 UNK1 0.0458 52 H -8.9230 5.1300 7.6790 H 1 UNK1 0.0458 53 H -5.2660 6.9920 8.7940 H 1 UNK1 0.0458 54 H -5.4680 5.1500 8.9230 H 1 UNK1 0.0458 55 H -9.4480 6.1130 10.6860 H 1 UNK1 0.0405 56 H -9.2140 4.9260 9.2590 H 1 UNK1 0.0405 57 H -9.6470 6.6940 8.9320 H 1 UNK1 0.0405 58 H -7.8070 7.8900 11.0390 H 1 UNK1 0.0405 59 H -7.9980 8.4410 9.2620 H 1 UNK1 0.0405 60 H -6.3290 7.9870 9.9170 H 1 UNK1 0.0405 61 H -6.0550 4.5100 -0.2640 H 1 UNK1 0.0660 62 H -4.3670 4.7370 0.5110 H 1 UNK1 0.0660 63 H -5.8360 5.6090 1.2190 H 1 UNK1 0.0660 64 H -0.1760 0.3930 -1.6680 H 1 UNK1 0.1668 65 H 2.3100 1.1490 5.9600 H 1 UNK1 0.1589 66 H 4.0880 0.8820 5.4270 H 1 UNK1 0.1589 67 H 2.3140 2.9670 2.8200 H 1 UNK1 0.1673 68 H -3.8720 1.9440 1.1490 H 1 UNK1 0.1689 @BOND 1 64 29 1 2 46 8 1 3 29 8 ar 4 29 16 ar 5 8 6 ar 6 61 26 1 7 16 27 ar 8 16 9 ar 9 27 18 ar 10 6 44 1 11 6 9 ar 12 62 26 1 13 26 63 1 14 26 37 1 15 9 17 ar 16 68 34 1 17 37 14 1 18 18 34 1 19 18 28 ar 20 34 13 1 21 17 28 ar 22 17 33 1 23 14 13 ar 24 14 7 ar 25 67 33 1 26 13 4 ar 27 33 12 1 28 45 7 1 29 41 3 1 30 7 11 ar 31 4 42 1 32 4 2 ar 33 12 3 ar 34 12 10 ar 35 3 1 ar 36 36 19 2 37 11 2 ar 38 11 30 1 39 19 10 1 40 19 32 am 41 2 40 1 42 10 15 ar 43 66 32 1 44 32 65 1 45 47 20 1 46 1 39 1 47 1 5 ar 48 48 20 1 49 30 20 1 50 30 21 1 51 20 22 1 52 50 21 1 53 15 5 ar 54 15 38 1 55 5 43 1 56 21 49 1 57 21 23 1 58 52 22 1 59 22 31 1 60 22 51 1 61 31 23 1 62 31 35 1 63 23 53 1 64 23 54 1 65 57 24 1 66 56 24 1 67 59 25 1 68 35 24 1 69 35 25 1 70 24 55 1 71 60 25 1 72 25 58 1 @MOLECULE 7_1 57 61 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.1410 5.1960 5.8290 C. 1 UNK1 -0.0571 2 C 0.0150 4.5480 4.6040 C. 1 UNK1 -0.0374 3 C 0.8300 5.0570 6.8210 C. 1 UNK1 -0.0256 4 C 2.0080 1.7040 0.4040 C. 1 UNK1 -0.0316 5 C -5.8290 4.0450 3.8640 C. 1 UNK1 -0.0127 6 C -3.2720 2.8990 4.2080 C. 1 UNK1 -0.0108 7 C 1.7370 1.0730 -0.7920 C. 1 UNK1 0.0042 8 C 0.7650 2.0010 1.0200 C. 1 UNK1 0.0610 9 C 2.1130 3.6210 5.3610 C. 1 UNK1 0.0971 10 C -5.2160 4.0210 5.1070 C. 1 UNK1 -0.0185 11 C -3.9520 3.4550 5.2820 C. 1 UNK1 0.0500 12 C 1.1420 3.7600 4.3700 C. 1 UNK1 0.0559 13 C -3.8830 2.9190 2.9500 C. 1 UNK1 0.0860 14 C -5.1520 3.4880 2.7790 C. 1 UNK1 0.1437 15 C 1.9570 4.2690 6.5870 C. 1 UNK1 0.1377 16 C -0.2300 1.5360 0.1690 C. 1 UNK1 0.1455 17 C 0.3440 2.6110 2.2010 C. 1 UNK1 0.1459 18 C -1.8370 2.2220 1.5400 C. 1 UNK1 0.2322 19 C 3.3000 2.8040 5.1440 C. 1 UNK1 0.2543 20 C -2.3630 3.1030 7.1710 C. 1 UNK1 0.2247 21 C -5.7630 4.5590 6.3890 C. 1 UNK1 -0.0075 22 C -4.6400 4.2360 7.3800 C. 1 UNK1 0.0304 23 C -2.2010 3.3450 8.6530 C. 1 UNK1 0.0148 24 C -5.4900 4.6400 0.7250 C. 1 UNK1 0.0789 25 N -1.5580 1.6140 0.3690 N. 1 UNK1 -0.1943 26 N -0.9800 2.7200 2.4600 N. 1 UNK1 -0.1943 27 N 0.3760 0.9760 -0.9240 N. 1 UNK1 -0.3456 28 N -3.5590 3.5580 6.6330 N. 1 UNK1 -0.3117 29 N 3.2300 1.4600 5.4930 N. 1 UNK1 -0.3657 30 N 1.2790 3.1120 3.1240 N. 1 UNK1 -0.3387 31 N -3.2020 2.3550 1.8470 N. 1 UNK1 -0.3211 32 O 4.3440 3.2920 4.6810 O.3 1 UNK1 -0.2677 33 O -1.4620 2.5380 6.5500 O.3 1 UNK1 -0.2730 34 O -5.7460 3.5060 1.5510 O.3 1 UNK1 -0.4930 35 F 2.8830 4.1430 7.5480 F 1 UNK1 -0.2046 36 H -1.0310 5.8180 6.0140 H 1 UNK1 0.0619 37 H -0.7520 4.6590 3.8210 H 1 UNK1 0.0638 38 H 0.7070 5.5690 7.7880 H 1 UNK1 0.0646 39 H 3.0070 1.9340 0.8070 H 1 UNK1 0.0640 40 H -6.8260 4.4940 3.7360 H 1 UNK1 0.0658 41 H -2.2740 2.4520 4.3430 H 1 UNK1 0.0660 42 H 2.4850 0.7110 -1.5160 H 1 UNK1 0.0807 43 H -6.7380 4.0440 6.6770 H 1 UNK1 0.0331 44 H -6.0260 5.6670 6.3430 H 1 UNK1 0.0331 45 H -5.0260 3.5680 8.2190 H 1 UNK1 0.0496 46 H -4.2480 5.1940 7.8590 H 1 UNK1 0.0496 47 H -3.1270 3.8740 9.0550 H 1 UNK1 0.0325 48 H -1.2700 3.9730 8.8500 H 1 UNK1 0.0325 49 H -2.0800 2.3440 9.1850 H 1 UNK1 0.0325 50 H -6.0450 4.5230 -0.2640 H 1 UNK1 0.0660 51 H -4.3710 4.7480 0.5390 H 1 UNK1 0.0660 52 H -5.8600 5.5790 1.2540 H 1 UNK1 0.0660 53 H -0.1400 0.5270 -1.7620 H 1 UNK1 0.1668 54 H 2.3110 1.0520 5.8960 H 1 UNK1 0.1589 55 H 4.0940 0.8200 5.3620 H 1 UNK1 0.1589 56 H 2.3080 2.9740 2.8190 H 1 UNK1 0.1673 57 H -3.8600 1.9470 1.0910 H 1 UNK1 0.1689 @BOND 1 53 27 1 2 42 7 1 3 27 7 ar 4 27 16 ar 5 7 4 ar 6 50 24 1 7 16 25 ar 8 16 8 ar 9 25 18 ar 10 4 39 1 11 4 8 ar 12 51 24 1 13 24 52 1 14 24 34 1 15 8 17 ar 16 57 31 1 17 18 31 1 18 18 26 ar 19 34 14 1 20 31 13 1 21 17 26 ar 22 17 30 1 23 14 13 ar 24 14 5 ar 25 56 30 1 26 13 6 ar 27 30 12 1 28 40 5 1 29 37 2 1 30 5 10 ar 31 6 41 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 32 19 2 37 10 11 ar 38 10 21 1 39 19 9 1 40 19 29 am 41 11 28 1 42 9 15 ar 43 55 29 1 44 29 54 1 45 1 36 1 46 1 3 ar 47 44 21 1 48 21 43 1 49 21 22 1 50 33 20 2 51 15 3 ar 52 15 35 1 53 28 20 am 54 28 22 1 55 3 38 1 56 20 23 1 57 22 46 1 58 22 45 1 59 23 48 1 60 23 47 1 61 23 49 1 @MOLECULE 24_1 57 61 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0980 5.3130 5.7670 C. 1 UNK1 -0.0571 2 C 0.0450 4.6230 4.5630 C. 1 UNK1 -0.0374 3 C 0.8770 5.1960 6.7580 C. 1 UNK1 -0.0256 4 C 1.9890 1.6220 0.4500 C. 1 UNK1 -0.0316 5 C -5.8070 4.1540 3.8680 C. 1 UNK1 -0.0127 6 C -3.2600 2.9940 4.2380 C. 1 UNK1 -0.0108 7 C 1.7060 0.9550 -0.7240 C. 1 UNK1 0.0042 8 C 0.7520 1.9520 1.0620 C. 1 UNK1 0.0610 9 C 2.1380 3.7000 5.3410 C. 1 UNK1 0.0971 10 C -5.1880 4.1650 5.1080 C. 1 UNK1 -0.0185 11 C -3.9280 3.5920 5.2960 C. 1 UNK1 0.0500 12 C 1.1630 3.8170 4.3500 C. 1 UNK1 0.0559 13 C -3.8770 2.9800 2.9830 C. 1 UNK1 0.0860 14 C -5.1420 3.5550 2.7990 C. 1 UNK1 0.1437 15 C 1.9950 4.3900 6.5450 C. 1 UNK1 0.1377 16 C -0.2520 1.4690 0.2320 C. 1 UNK1 0.1455 17 C 0.3430 2.6040 2.2240 C. 1 UNK1 0.1459 18 C -1.8450 2.2160 1.5860 C. 1 UNK1 0.2322 19 C 3.3160 2.8640 5.1450 C. 1 UNK1 0.2543 20 C -2.3340 3.2870 7.1870 C. 1 UNK1 0.2247 21 C -5.7230 4.7500 6.3740 C. 1 UNK1 -0.0075 22 C -4.5980 4.4490 7.3700 C. 1 UNK1 0.0304 23 C -2.1620 3.5760 8.6600 C. 1 UNK1 0.0148 24 C -5.4790 4.6420 0.7100 C. 1 UNK1 0.0789 25 N -1.5780 1.5670 0.4340 N. 1 UNK1 -0.1943 26 N -0.9780 2.7350 2.4850 N. 1 UNK1 -0.1943 27 N 0.3430 0.8670 -0.8450 N. 1 UNK1 -0.3456 28 N -3.5280 3.7360 6.6410 N. 1 UNK1 -0.3117 29 N 3.2340 1.5330 5.5380 N. 1 UNK1 -0.3657 30 N 1.2880 3.1270 3.1260 N. 1 UNK1 -0.3387 31 N -3.2070 2.3730 1.8950 N. 1 UNK1 -0.3211 32 O 4.3620 3.3270 4.6600 O.3 1 UNK1 -0.2677 33 O -1.4410 2.6930 6.5820 O.3 1 UNK1 -0.2730 34 O -5.7410 3.5380 1.5740 O.3 1 UNK1 -0.4930 35 F 2.9240 4.2860 7.5050 F 1 UNK1 -0.2046 36 H -0.9810 5.9490 5.9350 H 1 UNK1 0.0619 37 H -0.7250 4.7150 3.7810 H 1 UNK1 0.0638 38 H 0.7640 5.7410 7.7080 H 1 UNK1 0.0646 39 H 2.9920 1.8550 0.8410 H 1 UNK1 0.0640 40 H -6.8010 4.6090 3.7300 H 1 UNK1 0.0658 41 H -2.2660 2.5420 4.3820 H 1 UNK1 0.0660 42 H 2.4460 0.5610 -1.4380 H 1 UNK1 0.0807 43 H -6.7020 4.2550 6.6840 H 1 UNK1 0.0331 44 H -5.9760 5.8590 6.2930 H 1 UNK1 0.0331 45 H -4.9870 3.8130 8.2330 H 1 UNK1 0.0496 46 H -4.1950 5.4180 7.8150 H 1 UNK1 0.0496 47 H -3.0800 4.1280 9.0490 H 1 UNK1 0.0325 48 H -1.2240 4.2010 8.8320 H 1 UNK1 0.0325 49 H -2.0480 2.5920 9.2240 H 1 UNK1 0.0325 50 H -6.0400 4.4980 -0.2720 H 1 UNK1 0.0660 51 H -4.3590 4.7320 0.5150 H 1 UNK1 0.0660 52 H -5.8370 5.6020 1.2090 H 1 UNK1 0.0660 53 H -0.1820 0.3950 -1.6660 H 1 UNK1 0.1668 54 H 2.3140 1.1490 5.9590 H 1 UNK1 0.1589 55 H 4.0910 0.8820 5.4240 H 1 UNK1 0.1589 56 H 2.3140 2.9680 2.8200 H 1 UNK1 0.1673 57 H -3.8730 1.9460 1.1560 H 1 UNK1 0.1689 @BOND 1 53 27 1 2 42 7 1 3 27 7 ar 4 27 16 ar 5 7 4 ar 6 50 24 1 7 16 25 ar 8 16 8 ar 9 25 18 ar 10 4 39 1 11 4 8 ar 12 51 24 1 13 24 52 1 14 24 34 1 15 8 17 ar 16 57 31 1 17 34 14 1 18 18 31 1 19 18 26 ar 20 31 13 1 21 17 26 ar 22 17 30 1 23 14 13 ar 24 14 5 ar 25 56 30 1 26 13 6 ar 27 30 12 1 28 40 5 1 29 37 2 1 30 5 10 ar 31 6 41 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 32 19 2 37 10 11 ar 38 10 21 1 39 19 9 1 40 19 29 am 41 11 28 1 42 9 15 ar 43 55 29 1 44 29 54 1 45 1 36 1 46 1 3 ar 47 44 21 1 48 21 43 1 49 21 22 1 50 15 3 ar 51 15 35 1 52 33 20 2 53 28 20 am 54 28 22 1 55 3 38 1 56 20 23 1 57 22 46 1 58 22 45 1 59 23 48 1 60 23 47 1 61 23 49 1 @MOLECULE 16_1 65 70 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0980 5.3130 5.7670 C. 1 UNK1 -0.0571 2 C 0.0450 4.6230 4.5630 C. 1 UNK1 -0.0374 3 C 0.8770 5.1960 6.7580 C. 1 UNK1 -0.0256 4 C 1.9890 1.6220 0.4500 C. 1 UNK1 -0.0316 5 C -5.8070 4.1540 3.8680 C. 1 UNK1 -0.0127 6 C -3.2600 2.9940 4.2380 C. 1 UNK1 -0.0108 7 C 1.7060 0.9550 -0.7230 C. 1 UNK1 0.0042 8 C 0.7520 1.9520 1.0610 C. 1 UNK1 0.0610 9 C 2.1380 3.7000 5.3410 C. 1 UNK1 0.0971 10 C -5.1880 4.1650 5.1080 C. 1 UNK1 -0.0185 11 C -3.9280 3.5920 5.2960 C. 1 UNK1 0.0500 12 C 1.1630 3.8170 4.3500 C. 1 UNK1 0.0559 13 C -3.8770 2.9800 2.9830 C. 1 UNK1 0.0860 14 C -5.1420 3.5550 2.7980 C. 1 UNK1 0.1437 15 C 1.9950 4.3900 6.5450 C. 1 UNK1 0.1377 16 C -0.2520 1.4690 0.2310 C. 1 UNK1 0.1455 17 C 0.3430 2.6040 2.2240 C. 1 UNK1 0.1459 18 C -1.8450 2.2150 1.5860 C. 1 UNK1 0.2322 19 C -0.3480 3.6350 10.4020 C. 1 UNK1 -0.0572 20 C -0.3030 2.7110 11.3650 C. 1 UNK1 0.0239 21 C -1.0210 1.6240 9.7160 C. 1 UNK1 0.0124 22 C 3.3160 2.8650 5.1450 C. 1 UNK1 0.2543 23 C -2.3340 3.2870 7.1870 C. 1 UNK1 0.2287 24 C -5.7230 4.7500 6.3740 C. 1 UNK1 -0.0075 25 C -4.5980 4.4490 7.3710 C. 1 UNK1 0.0304 26 C -0.8490 3.0110 9.1430 C. 1 UNK1 0.0226 27 C -5.4790 4.6420 0.7100 C. 1 UNK1 0.0789 28 C -2.1620 3.5760 8.6600 C. 1 UNK1 0.0378 29 N -1.5780 1.5670 0.4340 N. 1 UNK1 -0.1943 30 N -0.9780 2.7350 2.4850 N. 1 UNK1 -0.1943 31 N -0.7130 1.4680 10.9650 N. 1 UNK1 -0.2672 32 N 0.3430 0.8670 -0.8450 N. 1 UNK1 -0.3456 33 N -3.5280 3.7360 6.6410 N. 1 UNK1 -0.3115 34 N 3.2340 1.5340 5.5380 N. 1 UNK1 -0.3657 35 N 1.2880 3.1270 3.1260 N. 1 UNK1 -0.3387 36 N -3.2070 2.3730 1.8950 N. 1 UNK1 -0.3211 37 O 4.3620 3.3270 4.6600 O.3 1 UNK1 -0.2677 38 O -1.4410 2.6930 6.5820 O.3 1 UNK1 -0.2727 39 O -5.7410 3.5380 1.5740 O.3 1 UNK1 -0.4930 40 F 2.9250 4.2860 7.5050 F 1 UNK1 -0.2046 41 H -0.9810 5.9490 5.9350 H 1 UNK1 0.0619 42 H -0.7250 4.7150 3.7800 H 1 UNK1 0.0638 43 H 0.7630 5.7410 7.7080 H 1 UNK1 0.0646 44 H 2.9920 1.8550 0.8410 H 1 UNK1 0.0640 45 H -6.8010 4.6090 3.7300 H 1 UNK1 0.0658 46 H -2.2660 2.5420 4.3830 H 1 UNK1 0.0660 47 H 2.4460 0.5610 -1.4380 H 1 UNK1 0.0807 48 H -0.0600 4.6920 10.5200 H 1 UNK1 0.0593 49 H 0.0340 2.9290 12.3900 H 1 UNK1 0.0826 50 H -1.3900 0.7870 9.1020 H 1 UNK1 0.0788 51 H -6.7020 4.2550 6.6840 H 1 UNK1 0.0331 52 H -5.9760 5.8590 6.2930 H 1 UNK1 0.0331 53 H -4.9870 3.8130 8.2330 H 1 UNK1 0.0496 54 H -4.1950 5.4180 7.8150 H 1 UNK1 0.0496 55 H -0.1890 3.1380 8.2230 H 1 UNK1 0.0406 56 H -6.0400 4.4980 -0.2720 H 1 UNK1 0.0660 57 H -4.3590 4.7320 0.5150 H 1 UNK1 0.0660 58 H -5.8370 5.6020 1.2090 H 1 UNK1 0.0660 59 H -3.0260 3.1270 9.2530 H 1 UNK1 0.0370 60 H -2.1590 4.7050 8.8180 H 1 UNK1 0.0370 61 H -0.1820 0.3950 -1.6660 H 1 UNK1 0.1668 62 H 2.3140 1.1490 5.9590 H 1 UNK1 0.1589 63 H 4.0910 0.8820 5.4240 H 1 UNK1 0.1589 64 H 2.3140 2.9680 2.8200 H 1 UNK1 0.1673 65 H -3.8740 1.9460 1.1560 H 1 UNK1 0.1689 @BOND 1 61 32 1 2 47 7 1 3 32 7 ar 4 32 16 ar 5 7 4 ar 6 56 27 1 7 16 29 ar 8 16 8 ar 9 29 18 ar 10 4 44 1 11 4 8 ar 12 57 27 1 13 27 58 1 14 27 39 1 15 8 17 ar 16 65 36 1 17 39 14 1 18 18 36 1 19 18 30 ar 20 36 13 1 21 17 30 ar 22 17 35 1 23 14 13 ar 24 14 5 ar 25 64 35 1 26 13 6 ar 27 35 12 1 28 45 5 1 29 42 2 1 30 5 10 ar 31 6 46 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 37 22 2 37 10 11 ar 38 10 24 1 39 22 9 1 40 22 34 am 41 11 33 1 42 9 15 ar 43 63 34 1 44 34 62 1 45 1 41 1 46 1 3 ar 47 52 24 1 48 24 51 1 49 24 25 1 50 15 3 ar 51 15 40 1 52 38 23 2 53 33 23 am 54 33 25 1 55 3 43 1 56 23 28 1 57 25 54 1 58 25 53 1 59 55 26 1 60 28 60 1 61 28 26 1 62 28 59 1 63 50 21 1 64 26 21 1 65 26 19 1 66 21 31 2 67 19 48 1 68 19 20 2 69 31 20 1 70 20 49 1 @MOLECULE 20_1 69 73 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0980 5.3130 5.7670 C. 1 UNK1 -0.0571 2 C 0.0450 4.6230 4.5630 C. 1 UNK1 -0.0374 3 C 0.8770 5.1960 6.7580 C. 1 UNK1 -0.0256 4 C 1.9890 1.6220 0.4500 C. 1 UNK1 -0.0316 5 C -5.8070 4.1540 3.8680 C. 1 UNK1 -0.0127 6 C -3.2600 2.9940 4.2380 C. 1 UNK1 -0.0108 7 C 1.7060 0.9550 -0.7230 C. 1 UNK1 0.0042 8 C 0.7520 1.9520 1.0610 C. 1 UNK1 0.0610 9 C 2.1380 3.7000 5.3410 C. 1 UNK1 0.0971 10 C -5.1880 4.1650 5.1080 C. 1 UNK1 -0.0185 11 C -3.9280 3.5920 5.2960 C. 1 UNK1 0.0500 12 C 1.1630 3.8170 4.3500 C. 1 UNK1 0.0559 13 C -3.8770 2.9800 2.9830 C. 1 UNK1 0.0860 14 C -5.1420 3.5550 2.7980 C. 1 UNK1 0.1437 15 C 1.9950 4.3900 6.5450 C. 1 UNK1 0.1377 16 C -0.2520 1.4690 0.2310 C. 1 UNK1 0.1455 17 C 0.3430 2.6040 2.2240 C. 1 UNK1 0.1459 18 C -1.8450 2.2150 1.5860 C. 1 UNK1 0.2322 19 C 3.3160 2.8650 5.1450 C. 1 UNK1 0.2543 20 C -2.3340 3.2870 7.1870 C. 1 UNK1 0.2260 21 C -5.7230 4.7500 6.3740 C. 1 UNK1 -0.0075 22 C -4.5980 4.4490 7.3710 C. 1 UNK1 0.0304 23 C -0.2140 4.6810 10.7920 C. 1 UNK1 -0.1036 24 C 0.3100 2.3640 11.1500 C. 1 UNK1 -0.1036 25 C -5.4790 4.6420 0.7100 C. 1 UNK1 0.0789 26 C -2.1620 3.5760 8.6600 C. 1 UNK1 0.0118 27 C -0.8290 3.0430 9.1460 C. 1 UNK1 -0.0828 28 N -1.5780 1.5670 0.4340 N. 1 UNK1 -0.1943 29 N -0.9780 2.7350 2.4850 N. 1 UNK1 -0.1943 30 N 0.3430 0.8670 -0.8450 N. 1 UNK1 -0.3456 31 N -3.5280 3.7360 6.6410 N. 1 UNK1 -0.3116 32 N 3.2340 1.5340 5.5380 N. 1 UNK1 -0.3657 33 N 1.2880 3.1270 3.1260 N. 1 UNK1 -0.3387 34 N -3.2070 2.3730 1.8950 N. 1 UNK1 -0.3211 35 N -0.6540 3.3000 10.5570 N. 1 UNK1 0.3763 36 O 4.3620 3.3270 4.6600 O.3 1 UNK1 -0.2677 37 O -1.4410 2.6930 6.5820 O.3 1 UNK1 -0.2728 38 O -5.7410 3.5380 1.5740 O.3 1 UNK1 -0.4930 39 F 2.9250 4.2860 7.5050 F 1 UNK1 -0.2046 40 H -0.9810 5.9490 5.9350 H 1 UNK1 0.0619 41 H -0.7250 4.7150 3.7800 H 1 UNK1 0.0638 42 H 0.7630 5.7410 7.7080 H 1 UNK1 0.0646 43 H 2.9920 1.8550 0.8410 H 1 UNK1 0.0640 44 H -6.8010 4.6090 3.7300 H 1 UNK1 0.0658 45 H -2.2660 2.5420 4.3830 H 1 UNK1 0.0660 46 H 2.4460 0.5610 -1.4380 H 1 UNK1 0.0807 47 H -6.7020 4.2550 6.6840 H 1 UNK1 0.0331 48 H -5.9760 5.8590 6.2930 H 1 UNK1 0.0331 49 H -4.9870 3.8130 8.2330 H 1 UNK1 0.0496 50 H -4.1950 5.4180 7.8150 H 1 UNK1 0.0496 51 H -0.0850 4.8540 11.9120 H 1 UNK1 0.0023 52 H -0.9740 5.4160 10.3650 H 1 UNK1 0.0023 53 H 0.7840 4.8510 10.2690 H 1 UNK1 0.0023 54 H 0.4270 2.5910 12.2610 H 1 UNK1 0.0023 55 H 1.3170 2.4480 10.6220 H 1 UNK1 0.0023 56 H -0.0750 1.2990 11.0240 H 1 UNK1 0.0023 57 H -6.0400 4.4980 -0.2720 H 1 UNK1 0.0660 58 H -4.3590 4.7320 0.5150 H 1 UNK1 0.0660 59 H -5.8370 5.6020 1.2090 H 1 UNK1 0.0660 60 H -3.0130 3.1060 9.2540 H 1 UNK1 0.0342 61 H -2.1830 4.7050 8.8160 H 1 UNK1 0.0342 62 H 0.0210 3.5190 8.5550 H 1 UNK1 0.0063 63 H -0.8140 1.9140 8.9840 H 1 UNK1 0.0063 64 H -0.1820 0.3950 -1.6660 H 1 UNK1 0.1668 65 H 2.3140 1.1490 5.9590 H 1 UNK1 0.1589 66 H 4.0910 0.8820 5.4240 H 1 UNK1 0.1589 67 H 2.3140 2.9680 2.8200 H 1 UNK1 0.1673 68 H -3.8740 1.9460 1.1560 H 1 UNK1 0.1689 69 H -1.6490 3.1510 11.0490 H 1 UNK1 -0.0826 @BOND 1 64 30 1 2 46 7 1 3 30 7 ar 4 30 16 ar 5 7 4 ar 6 57 25 1 7 16 28 ar 8 16 8 ar 9 28 18 ar 10 4 43 1 11 4 8 ar 12 58 25 1 13 25 59 1 14 25 38 1 15 8 17 ar 16 68 34 1 17 38 14 1 18 18 34 1 19 18 29 ar 20 34 13 1 21 17 29 ar 22 17 33 1 23 14 13 ar 24 14 5 ar 25 67 33 1 26 13 6 ar 27 33 12 1 28 44 5 1 29 41 2 1 30 5 10 ar 31 6 45 1 32 6 11 ar 33 12 2 ar 34 12 9 ar 35 2 1 ar 36 36 19 2 37 10 11 ar 38 10 21 1 39 19 9 1 40 19 32 am 41 11 31 1 42 9 15 ar 43 66 32 1 44 32 65 1 45 1 40 1 46 1 3 ar 47 48 21 1 48 21 47 1 49 21 22 1 50 15 3 ar 51 15 39 1 52 37 20 2 53 31 20 am 54 31 22 1 55 3 42 1 56 20 26 1 57 22 50 1 58 22 49 1 59 62 27 1 60 26 61 1 61 26 27 1 62 26 60 1 63 63 27 1 64 27 35 1 65 53 23 1 66 52 23 1 67 35 23 1 68 35 69 1 69 35 24 1 70 55 24 1 71 23 51 1 72 56 24 1 73 24 54 1 @MOLECULE 5_2 68 71 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 C -0.0010 5.6570 5.4520 C. 1 UNK1 -0.0571 2 C 0.1320 4.8540 4.3200 C. 1 UNK1 -0.0374 3 C 0.9200 5.5520 6.4940 C. 1 UNK1 -0.0256 4 C 1.9830 1.3520 0.5750 C. 1 UNK1 -0.0316 5 C -5.7610 3.9680 4.0250 C. 1 UNK1 -0.0130 6 C -3.5300 2.2940 4.0770 C. 1 UNK1 -0.0108 7 C 1.6930 0.6090 -0.5490 C. 1 UNK1 0.0042 8 C 0.7550 1.8330 1.0970 C. 1 UNK1 0.0610 9 C 2.1080 3.8400 5.2720 C. 1 UNK1 0.0971 10 C -5.3650 3.3700 5.2210 C. 1 UNK1 -0.0233 11 C 1.1870 3.9450 4.2300 C. 1 UNK1 0.0559 12 C -4.2500 2.5330 5.2470 C. 1 UNK1 0.0493 13 C -3.9250 2.8920 2.8800 C. 1 UNK1 0.0860 14 C -5.0410 3.7290 2.8540 C. 1 UNK1 0.1437 15 C 1.9750 4.6430 6.4040 C. 1 UNK1 0.1377 16 C -0.2520 1.3600 0.2650 C. 1 UNK1 0.1455 17 C 0.3550 2.6170 2.1780 C. 1 UNK1 0.1459 18 C -1.8300 2.3490 1.4740 C. 1 UNK1 0.2322 19 C 3.2190 2.8990 5.2050 C. 1 UNK1 0.2543 20 C -4.7190 1.0340 7.1480 C. 1 UNK1 0.2110 21 C -6.1550 3.6440 6.4600 C. 1 UNK1 -0.0376 22 C -2.4770 2.1820 6.9970 C. 1 UNK1 0.0149 23 C -5.7960 1.3840 10.0100 C. 1 UNK1 -0.1030 24 C -4.9610 -0.8440 10.3400 C. 1 UNK1 -0.1030 25 C -4.8890 5.6040 1.4000 C. 1 UNK1 0.0789 26 C -4.2130 0.4530 8.4610 C. 1 UNK1 -0.0098 27 N -1.5720 1.5810 0.3950 N. 1 UNK1 -0.1943 28 N -0.9600 2.8760 2.3640 N. 1 UNK1 -0.1943 29 N 0.3330 0.6190 -0.7280 N. 1 UNK1 -0.3456 30 N 3.0110 1.6190 5.7060 N. 1 UNK1 -0.3657 31 N 1.3030 3.1410 3.0760 N. 1 UNK1 -0.3387 32 N -3.1880 2.6410 1.7030 N. 1 UNK1 -0.3211 33 N -3.8250 1.9010 6.4800 N. 1 UNK1 -0.3164 34 N -5.3170 0.1680 9.3330 N. 1 UNK1 0.3818 35 O 4.3180 3.2320 4.7330 O.3 1 UNK1 -0.2677 36 O -5.8590 0.7630 6.7620 O.3 1 UNK1 -0.2748 37 O -5.4420 4.3240 1.6950 O.3 1 UNK1 -0.4930 38 F 2.8530 4.5520 7.4130 F 1 UNK1 -0.2046 39 H -0.8340 6.3750 5.5230 H 1 UNK1 0.0619 40 H -0.5950 4.9370 3.4970 H 1 UNK1 0.0638 41 H 0.8150 6.1870 7.3880 H 1 UNK1 0.0646 42 H 2.9850 1.5390 0.9920 H 1 UNK1 0.0640 43 H -6.6420 4.6290 4.0040 H 1 UNK1 0.0658 44 H -2.6490 1.6330 4.0970 H 1 UNK1 0.0660 45 H 2.4250 0.0950 -1.1910 H 1 UNK1 0.0807 46 H -7.0170 4.3480 6.2140 H 1 UNK1 0.0278 47 H -5.4860 4.1030 7.2610 H 1 UNK1 0.0278 48 H -6.5750 2.6630 6.8610 H 1 UNK1 0.0278 49 H -1.9430 2.9040 6.2950 H 1 UNK1 0.0457 50 H -1.8820 1.2140 7.0950 H 1 UNK1 0.0457 51 H -2.5620 2.6580 8.0290 H 1 UNK1 0.0457 52 H -6.6700 1.1210 10.6920 H 1 UNK1 0.0023 53 H -6.1140 2.1640 9.2420 H 1 UNK1 0.0023 54 H -4.9500 1.8210 10.6370 H 1 UNK1 0.0023 55 H -5.8590 -1.0450 11.0130 H 1 UNK1 0.0023 56 H -4.0740 -0.4870 10.9610 H 1 UNK1 0.0023 57 H -4.6650 -1.8100 9.8120 H 1 UNK1 0.0023 58 H -5.3090 5.9800 0.4090 H 1 UNK1 0.0660 59 H -3.7520 5.5410 1.3480 H 1 UNK1 0.0660 60 H -5.1720 6.3350 2.2280 H 1 UNK1 0.0660 61 H -3.4950 1.1830 8.9620 H 1 UNK1 0.0154 62 H -3.6560 -0.5180 8.2430 H 1 UNK1 0.0154 63 H -0.1960 0.1190 -1.5290 H 1 UNK1 0.1668 64 H 2.0450 1.3480 6.1130 H 1 UNK1 0.1589 65 H 3.8140 0.8930 5.6890 H 1 UNK1 0.1589 66 H 2.3230 2.8740 2.8340 H 1 UNK1 0.1673 67 H -3.7830 2.6820 0.7990 H 1 UNK1 0.1689 68 H -6.1400 -0.2350 8.6890 H 1 UNK1 -0.0820 @BOND 1 63 29 1 2 45 7 1 3 29 7 ar 4 29 16 ar 5 7 4 ar 6 16 27 ar 7 16 8 ar 8 27 18 ar 9 58 25 1 10 4 42 1 11 4 8 ar 12 67 32 1 13 8 17 ar 14 59 25 1 15 25 37 1 16 25 60 1 17 18 32 1 18 18 28 ar 19 37 14 1 20 32 13 1 21 17 28 ar 22 17 31 1 23 66 31 1 24 14 13 ar 25 14 5 ar 26 13 6 ar 27 31 11 1 28 40 2 1 29 43 5 1 30 5 10 ar 31 6 44 1 32 6 12 ar 33 11 2 ar 34 11 9 ar 35 2 1 ar 36 35 19 2 37 19 9 1 38 19 30 am 39 10 12 ar 40 10 21 1 41 12 33 1 42 9 15 ar 43 1 39 1 44 1 3 ar 45 65 30 1 46 30 64 1 47 46 21 1 48 49 22 1 49 15 3 ar 50 15 38 1 51 21 48 1 52 21 47 1 53 33 22 1 54 33 20 am 55 3 41 1 56 36 20 2 57 22 50 1 58 22 51 1 59 20 26 1 60 62 26 1 61 26 61 1 62 26 34 1 63 68 34 1 64 53 23 1 65 34 23 1 66 34 24 1 67 57 24 1 68 23 54 1 69 23 52 1 70 24 56 1 71 24 55 1