@MOLECULE BCL 140 148 0 0 0 SMALL GASTEIGER @ATOM 1 MG 41.7070 47.6800 22.1210 Mg 1 UNL1 0.0000 2 C 38.5750 48.8970 22.4250 C.2 1 UNL1 0.0000 3 C 42.5470 50.5590 20.5760 C.2 1 UNL1 0.0000 4 C 44.9680 47.0230 22.8770 C.2 1 UNL1 0.0000 5 C 40.8320 45.1740 24.4320 C.2 1 UNL1 0.0000 6 N 40.6840 49.3740 21.4590 N.2 1 UNL1 0.0000 7 C 39.3440 49.6830 21.6400 C.2 1 UNL1 0.0000 8 C 38.9950 51.0960 21.1570 C.3 1 UNL1 0.0000 9 C 40.2140 51.3970 20.2010 C.3 1 UNL1 0.0000 10 C 41.1970 50.4000 20.7790 C.2 1 UNL1 0.0000 11 C 39.8910 50.8690 18.7990 C.3 1 UNL1 0.0000 12 C 38.8210 52.0380 22.3310 C.3 1 UNL1 0.0000 13 C 40.0750 52.2910 23.1240 C.3 1 UNL1 0.0000 14 C 39.8080 53.3480 24.1860 C.2 1 UNL1 0.0000 15 O 38.9210 54.0610 24.2260 O.2 1 UNL1 0.0000 16 O 40.6890 53.5030 25.0480 O.3 1 UNL1 0.0000 17 N 43.4340 48.5390 21.7440 N.pl3 1 UNL1 -1.0000 18 C 43.5630 49.7330 21.0890 C.2 1 UNL1 0.0000 19 C 44.9030 50.0420 21.0150 C.2 1 UNL1 0.0000 20 C 45.6020 49.0640 21.6090 C.2 1 UNL1 0.0000 21 C 44.6810 48.1260 22.1370 C.2 1 UNL1 0.0000 22 C 45.4150 51.1900 20.1920 C.3 1 UNL1 0.0000 23 C 47.1000 49.1370 21.8950 C.2 1 UNL1 0.0000 24 O 47.6410 48.3550 22.5850 O.2 1 UNL1 0.0000 25 C 48.0310 50.0210 21.1110 C.3 1 UNL1 0.0000 26 N 42.6460 46.2680 23.2930 N.2 1 UNL1 0.0000 27 C 43.9920 46.2050 23.4650 C.2 1 UNL1 0.0000 28 C 44.4100 45.0440 24.3360 C.3 1 UNL1 0.0000 29 C 43.1660 44.2540 24.5460 C.3 1 UNL1 0.0000 30 C 42.1490 45.3340 24.1580 C.2 1 UNL1 0.0000 31 C 45.2870 44.1030 23.5410 C.3 1 UNL1 0.0000 32 C 43.1780 44.0100 26.0590 C.3 1 UNL1 0.0000 33 C 42.9170 45.2630 26.9090 C.3 1 UNL1 0.0000 34 N 40.1660 47.1080 23.1640 N.pl3 1 UNL1 -1.0000 35 C 39.8760 46.1220 24.0890 C.2 1 UNL1 0.0000 36 C 38.5090 46.0100 24.3940 C.2 1 UNL1 0.0000 37 C 37.9780 47.0110 23.6900 C.2 1 UNL1 0.0000 38 C 38.9920 47.6840 23.0130 C.2 1 UNL1 0.0000 39 C 37.8020 44.8890 25.0990 C.3 1 UNL1 0.0000 40 C 36.7310 47.8380 23.6280 C.2 1 UNL1 0.0000 41 O 35.4960 47.5260 23.9000 O.2 1 UNL1 0.0000 42 C 37.0990 49.1290 22.7960 C.3 1 UNL1 0.0000 43 C 36.2230 49.0300 21.5220 C.2 1 UNL1 0.0000 44 O 35.9720 48.0850 21.0010 O.2 1 UNL1 0.0000 45 O 35.8810 50.0680 20.9060 O.3 1 UNL1 0.0000 46 C 35.6470 49.7780 19.4240 C.3 1 UNL1 0.0000 47 C 40.4580 54.3910 26.1980 C.3 1 UNL1 0.0000 48 C 40.5500 53.6510 27.5250 C.2 1 UNL1 0.0000 49 C 41.6380 53.6140 28.2700 C.2 1 UNL1 0.0000 50 C 42.9170 54.2590 27.8300 C.3 1 UNL1 0.0000 51 C 41.7200 52.8590 29.6180 C.3 1 UNL1 0.0000 52 C 41.0160 51.4870 29.4920 C.3 1 UNL1 0.0000 53 C 40.7420 51.0340 30.9290 C.3 1 UNL1 0.0000 54 C 40.6420 49.5410 31.0840 C.3 1 UNL1 0.0000 55 C 41.1390 48.7680 29.8630 C.3 1 UNL1 0.0000 56 C 39.1770 49.2910 31.2630 C.3 1 UNL1 0.0000 57 C 38.9780 49.0070 32.7030 C.3 1 UNL1 0.0000 58 C 37.4770 49.1270 32.8810 C.3 1 UNL1 0.0000 59 C 37.2030 49.2770 34.3810 C.3 1 UNL1 0.0000 60 C 37.5820 47.9520 35.0480 C.3 1 UNL1 0.0000 61 C 35.7460 49.5880 34.6360 C.3 1 UNL1 0.0000 62 C 35.5130 50.9230 33.9950 C.3 1 UNL1 0.0000 63 C 34.1730 51.4310 34.4750 C.3 1 UNL1 0.0000 64 C 34.0700 52.9540 34.4200 C.3 1 UNL1 0.0000 65 C 33.0350 53.3200 35.4510 C.3 1 UNL1 0.0000 66 C 33.5150 53.4240 33.0600 C.3 1 UNL1 0.0000 67 H 42.8560 51.3950 19.9660 H 1 UNL1 0.0000 68 H 46.0060 46.7620 23.0210 H 1 UNL1 0.0000 69 H 40.5130 44.2740 24.9370 H 1 UNL1 0.0000 70 H 38.0710 51.0650 20.5620 H 1 UNL1 0.0000 71 H 40.5500 52.4440 20.2280 H 1 UNL1 0.0000 72 H 40.7360 51.0750 18.1250 H 1 UNL1 0.0000 73 H 39.7160 49.7840 18.8470 H 1 UNL1 0.0000 74 H 38.9880 51.3690 18.4180 H 1 UNL1 0.0000 75 H 38.4580 53.0020 21.9460 H 1 UNL1 0.0000 76 H 38.0680 51.6070 23.0080 H 1 UNL1 0.0000 77 H 40.3950 51.3570 23.6100 H 1 UNL1 0.0000 78 H 40.8690 52.6440 22.4490 H 1 UNL1 0.0000 79 H 46.5100 51.2470 20.2820 H 1 UNL1 0.0000 80 H 45.1420 51.0360 19.1380 H 1 UNL1 0.0000 81 H 44.9680 52.1280 20.5530 H 1 UNL1 0.0000 82 H 49.0730 49.7550 21.3440 H 1 UNL1 0.0000 83 H 47.8490 49.8820 20.0350 H 1 UNL1 0.0000 84 H 47.8520 51.0720 21.3810 H 1 UNL1 0.0000 85 H 44.8790 45.3670 25.2770 H 1 UNL1 0.0000 86 H 43.0960 43.3360 23.9440 H 1 UNL1 0.0000 87 H 45.5900 43.2580 24.1770 H 1 UNL1 0.0000 88 H 44.7270 43.7250 22.6730 H 1 UNL1 0.0000 89 H 46.1820 44.6410 23.1940 H 1 UNL1 0.0000 90 H 42.4010 43.2680 26.2930 H 1 UNL1 0.0000 91 H 44.1640 43.6070 26.3340 H 1 UNL1 0.0000 92 H 42.9440 44.9950 27.9760 H 1 UNL1 0.0000 93 H 43.6920 46.0150 26.7000 H 1 UNL1 0.0000 94 H 41.9280 45.6760 26.6600 H 1 UNL1 0.0000 95 H 36.7290 45.1210 25.1740 H 1 UNL1 0.0000 96 H 37.9370 43.9560 24.5320 H 1 UNL1 0.0000 97 H 38.2220 44.7680 26.1080 H 1 UNL1 0.0000 98 H 36.9340 50.0580 23.3610 H 1 UNL1 0.0000 99 H 35.3490 50.7040 18.9110 H 1 UNL1 0.0000 100 H 36.5740 49.3920 18.9750 H 1 UNL1 0.0000 101 H 34.8490 49.0280 19.3190 H 1 UNL1 0.0000 102 H 41.2140 55.1900 26.1850 H 1 UNL1 0.0000 103 H 39.4550 54.8330 26.1080 H 1 UNL1 0.0000 104 H 39.6740 53.1260 27.8770 H 1 UNL1 0.0000 105 H 43.6890 54.1070 28.5990 H 1 UNL1 0.0000 106 H 43.2490 53.8070 26.8830 H 1 UNL1 0.0000 107 H 42.7530 55.3370 27.6840 H 1 UNL1 0.0000 108 H 42.7750 52.7050 29.8870 H 1 UNL1 0.0000 109 H 41.2250 53.4530 30.4000 H 1 UNL1 0.0000 110 H 40.0730 51.5890 28.9350 H 1 UNL1 0.0000 111 H 41.6690 50.7650 28.9790 H 1 UNL1 0.0000 112 H 41.5600 51.3960 31.5690 H 1 UNL1 0.0000 113 H 39.7930 51.4820 31.2590 H 1 UNL1 0.0000 114 H 41.1940 49.2170 31.9790 H 1 UNL1 0.0000 115 H 41.0370 47.6880 30.0460 H 1 UNL1 0.0000 116 H 40.5420 49.0490 28.9830 H 1 UNL1 0.0000 117 H 42.1960 49.0110 29.6810 H 1 UNL1 0.0000 118 H 38.6000 50.1790 30.9660 H 1 UNL1 0.0000 119 H 38.8610 48.4290 30.6570 H 1 UNL1 0.0000 120 H 39.3250 47.9940 32.9560 H 1 UNL1 0.0000 121 H 39.5080 49.7420 33.3260 H 1 UNL1 0.0000 122 H 37.1040 50.0090 32.3410 H 1 UNL1 0.0000 123 H 36.9800 48.2240 32.4970 H 1 UNL1 0.0000 124 H 37.8300 50.0840 34.7880 H 1 UNL1 0.0000 125 H 37.3990 48.0200 36.1310 H 1 UNL1 0.0000 126 H 36.9730 47.1400 34.6240 H 1 UNL1 0.0000 127 H 38.6470 47.7430 34.8690 H 1 UNL1 0.0000 128 H 35.1020 48.8220 34.1790 H 1 UNL1 0.0000 129 H 35.5450 49.6380 35.7160 H 1 UNL1 0.0000 130 H 36.3080 51.6240 34.2890 H 1 UNL1 0.0000 131 H 35.5040 50.8170 32.9000 H 1 UNL1 0.0000 132 H 33.3850 51.0010 33.8400 H 1 UNL1 0.0000 133 H 34.0240 51.1050 35.5150 H 1 UNL1 0.0000 134 H 35.0400 53.4270 34.6350 H 1 UNL1 0.0000 135 H 32.9050 54.4120 35.4690 H 1 UNL1 0.0000 136 H 32.0780 52.8410 35.1960 H 1 UNL1 0.0000 137 H 33.3660 52.9730 36.4410 H 1 UNL1 0.0000 138 H 33.4520 54.5220 33.0490 H 1 UNL1 0.0000 139 H 34.1840 53.0870 32.2550 H 1 UNL1 0.0000 140 H 32.5130 52.9980 32.9060 H 1 UNL1 0.0000 @BOND 1 1 6 1 2 1 17 1 3 1 26 1 4 1 34 1 5 2 7 1 6 2 38 2 7 2 42 1 8 3 10 2 9 3 18 1 10 3 67 1 11 4 21 1 12 4 27 2 13 4 68 1 14 5 30 1 15 5 35 2 16 5 69 1 17 6 7 2 18 6 10 1 19 7 8 1 20 8 9 1 21 8 12 1 22 8 70 1 23 9 10 1 24 9 11 1 25 9 71 1 26 11 72 1 27 11 73 1 28 11 74 1 29 12 13 1 30 12 75 1 31 12 76 1 32 13 14 1 33 13 77 1 34 13 78 1 35 14 15 2 36 14 16 1 37 16 47 1 38 17 18 1 39 17 21 1 40 18 19 2 41 19 20 1 42 19 22 1 43 20 21 2 44 20 23 1 45 22 79 1 46 22 80 1 47 22 81 1 48 23 24 2 49 23 25 1 50 25 82 1 51 25 83 1 52 25 84 1 53 26 27 1 54 26 30 2 55 27 28 1 56 28 29 1 57 28 31 1 58 28 85 1 59 29 30 1 60 29 32 1 61 29 86 1 62 31 87 1 63 31 88 1 64 31 89 1 65 32 33 1 66 32 90 1 67 32 91 1 68 33 92 1 69 33 93 1 70 33 94 1 71 34 35 1 72 34 38 1 73 35 36 1 74 36 37 2 75 36 39 1 76 37 38 1 77 37 40 1 78 39 95 1 79 39 96 1 80 39 97 1 81 40 41 2 82 40 42 1 83 42 43 1 84 42 98 1 85 43 44 2 86 43 45 1 87 45 46 1 88 46 99 1 89 46 100 1 90 46 101 1 91 47 48 1 92 47 102 1 93 47 103 1 94 48 49 2 95 48 104 1 96 49 50 1 97 49 51 1 98 50 105 1 99 50 106 1 100 50 107 1 101 51 52 1 102 51 108 1 103 51 109 1 104 52 53 1 105 52 110 1 106 52 111 1 107 53 54 1 108 53 112 1 109 53 113 1 110 54 55 1 111 54 56 1 112 54 114 1 113 55 115 1 114 55 116 1 115 55 117 1 116 56 57 1 117 56 118 1 118 56 119 1 119 57 58 1 120 57 120 1 121 57 121 1 122 58 59 1 123 58 122 1 124 58 123 1 125 59 60 1 126 59 61 1 127 59 124 1 128 60 125 1 129 60 126 1 130 60 127 1 131 61 62 1 132 61 128 1 133 61 129 1 134 62 63 1 135 62 130 1 136 62 131 1 137 63 64 1 138 63 132 1 139 63 133 1 140 64 65 1 141 64 66 1 142 64 134 1 143 65 135 1 144 65 136 1 145 65 137 1 146 66 138 1 147 66 139 1 148 66 140 1