3 logBB 3D Structure written by MSI Cerius2 SD Exporter 53 55 0 0 0 0 0 0 0 0 1 V2000 -4.7720 1.4290 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 2.4340 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 2.5850 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 1.8120 1.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 0.8270 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 0.6200 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -0.4160 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 0.0440 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -0.0230 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.3540 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.3290 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.0150 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -0.7960 -0.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -0.4540 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.6680 -1.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 0.9270 -2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -0.1310 -3.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -1.2430 -3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -1.4250 -2.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 0.1590 -5.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 -0.3300 -4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8020 0.2970 -3.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0700 -0.0900 -3.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5620 -1.1510 -4.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 -1.8420 -5.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5120 -1.4260 -5.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9710 -1.5660 -3.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 1.9920 -2.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 1.2680 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0230 3.0750 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 3.3480 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -0.7680 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 0.2740 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 0.9130 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 0.1040 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -1.0830 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.0760 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.4420 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 0.0280 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -1.4130 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 1.0610 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -0.2800 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -1.7910 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -2.0570 -4.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -2.1760 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 -0.3060 -5.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 1.2320 -5.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 1.1580 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2410 -2.6880 -5.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 -1.9570 -6.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3960 -0.9510 -3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9970 -2.6110 -3.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5960 -1.4500 -4.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 30 1 0 0 0 0 2 3 2 0 0 0 0 3 31 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 11 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 12 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 13 1 0 0 0 0 13 43 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 28 2 0 0 0 0 17 20 1 0 0 0 0 17 18 2 0 0 0 0 18 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 48 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 25 2 0 0 0 0 25 49 1 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > -2 $$$$ 31 logBB 3D Structure written by MSI Cerius2 SD Exporter 52 54 0 0 0 0 0 0 0 0 1 V2000 -5.4160 2.7750 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 2.8690 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 1.8220 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 0.7100 0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 0.6190 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 1.6350 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3320 4.3900 0.4180 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 1.5360 -2.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -0.6490 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.4890 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -1.8130 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -1.6630 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.9350 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -0.5660 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -0.6840 1.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -0.2950 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 0.2360 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 0.3510 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -0.0700 -0.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -0.3680 2.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.6500 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -0.4410 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -1.5580 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -2.5730 1.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5990 -2.4870 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 -0.3810 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5650 -1.4120 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5680 -3.6090 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 3.5840 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9030 1.8380 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 0.6930 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 2.4410 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 1.4150 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -1.4480 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -0.9780 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 0.2840 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -0.1440 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 -2.5420 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -2.2160 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.1450 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -2.6580 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -1.3310 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 0.7570 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 0.2360 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 1.5280 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 0.9990 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 -1.6770 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 0.4630 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2390 -1.3720 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 -4.3660 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3830 -4.0910 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5950 -3.2310 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 30 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 12 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 13 1 0 0 0 0 13 42 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 2 0 0 0 0 26 48 1 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > -1.88 $$$$ 18 logBB 3D Structure written by MSI Cerius2 SD Exporter 32 33 0 0 0 0 0 0 0 0 1 V2000 -2.9450 0.4340 1.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.1900 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 1.4810 1.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 1.6210 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 1.2860 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 1.9940 -2.3480 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 1.1490 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 0.3770 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 0.4660 -0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.4510 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -0.8920 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -1.6600 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -2.0040 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -1.5850 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -0.8140 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -0.3300 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 0.0690 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 1.7320 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 2.1970 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.2750 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.6370 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 -2.1220 -1.9100 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -2.5990 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -1.8540 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -0.4870 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -1.8780 -3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -2.6750 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -2.5440 -3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -1.1890 -3.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -2.7050 -4.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -1.9010 -3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -3.5180 -3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 22 27 1 0 0 0 0 22 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 M END > -1.57 $$$$ 19 logBB 3D Structure written by MSI Cerius2 SD Exporter 36 37 0 0 0 0 0 0 0 0 1 V2000 -2.9220 0.4360 1.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.1450 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 1.4410 1.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 1.5390 -0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.2170 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.8960 -2.3890 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.1060 -2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 0.3620 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 0.4330 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.4160 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -0.9300 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -1.6520 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -1.8930 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -1.4010 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.6650 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -0.3140 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.0630 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 1.7610 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 2.1280 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 1.2410 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -0.7850 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -2.2070 -1.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -2.4650 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.5900 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -0.2810 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.7790 -3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 -2.6720 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -2.7510 -3.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -0.6530 -3.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -2.8150 -5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -3.6750 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 -0.2370 -4.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 0.1370 -6.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 -3.7230 -5.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 -2.8630 -5.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -1.9680 -5.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 22 27 1 0 0 0 0 22 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 32 33 3 0 0 0 0 M END > -1.54 $$$$ 4 logBB 3D Structure written by MSI Cerius2 SD Exporter 60 63 0 0 0 0 0 0 0 0 1 V2000 -5.6510 -0.2380 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 0.6110 1.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1090 1.4750 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 1.4260 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 0.6240 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.2760 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -0.4860 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -0.5570 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 0.1300 1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -1.2180 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.4930 2.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 1.2640 2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 2.1670 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 2.2180 0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 1.4400 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.8550 -1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 0.0610 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -0.1410 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 0.5420 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 1.3360 -0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -1.0880 -3.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 -1.6350 -3.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -2.6720 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 -3.1560 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9400 -2.6120 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7810 -1.5680 -3.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4900 -1.0910 -3.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9200 -1.0300 -4.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1940 -1.5110 -3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 -2.5350 -2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2290 -3.0850 -2.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.4920 -3.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -0.9650 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 -0.8230 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0220 0.3470 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 2.0800 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 2.1500 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 0.8730 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 2.0230 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 2.1400 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 0.5400 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9220 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -1.2000 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -2.2730 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 1.3530 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 1.6100 3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 1.8840 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 3.1860 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 2.2700 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 0.4980 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 1.9270 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -1.9520 -3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -0.5870 -4.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -3.1030 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 -3.9630 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.2850 -4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8210 -0.2310 -4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0680 -1.0920 -4.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3410 -2.9120 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3670 -3.8870 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 41 1 0 0 0 0 6 7 1 0 0 0 0 7 42 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 13 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 14 1 0 0 0 0 14 49 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 32 2 0 0 0 0 18 21 1 0 0 0 0 18 19 2 0 0 0 0 19 50 1 0 0 0 0 19 20 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 54 1 0 0 0 0 23 24 2 0 0 0 0 24 55 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 29 2 0 0 0 0 29 58 1 0 0 0 0 29 30 1 0 0 0 0 30 59 1 0 0 0 0 30 31 2 0 0 0 0 31 60 1 0 0 0 0 M END > -1.3 $$$$ 8 logBB 3D 29 31 0 0 1 0 0 0 0 0 1 V2000 -11.2850 -5.1830 5.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3540 -5.7230 5.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6150 -4.4360 6.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8430 -3.7720 5.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3740 -4.7380 4.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1500 -5.2700 4.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0060 -3.6380 6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2010 -3.4790 5.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0440 -3.2430 6.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3140 -3.6270 4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2000 -3.2840 4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4130 -4.1630 3.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9650 -3.5840 7.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2190 -6.3790 3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8480 -6.1290 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7740 -7.6430 3.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4500 -7.7010 4.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8320 -7.6180 3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1810 -8.7180 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1280 -9.6260 3.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7910 -8.8520 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8110 -8.1560 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5400 -8.4520 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9110 -6.7180 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7160 -8.6120 3.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9660 -8.3090 4.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6320 -9.6670 3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 -8.0230 3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -8.7200 3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > -1.3 $$$$ 11_1 logBB 3D Structure written by MSI Cerius2 SD Exporter 27 28 0 0 0 0 0 0 0 0 1 V2000 -2.6130 -0.0190 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 1.0240 0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 1.7860 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 1.5720 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.5110 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.2850 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -0.8230 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 -0.2850 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -2.2390 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 0.2290 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.0010 0.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.3410 0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -0.7740 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -0.8750 -0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -1.6000 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 2.6020 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 2.2190 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.0950 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -0.8880 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 -0.2990 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 0.7370 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 -2.8130 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -2.6710 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -2.3940 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 0.6870 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -1.2390 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -2.2840 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 4 2 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > -1.17 $$$$ 17 logBB 3D Structure written by MSI Cerius2 SD Exporter 27 28 0 0 0 0 0 0 0 0 1 V2000 -2.9540 0.2320 1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 1.0560 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 1.2910 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 1.5990 -0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 1.3320 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.2010 -2.2270 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 1.3820 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.4930 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 0.4760 -0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -0.3480 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -0.7970 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -1.6080 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -1.8930 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.4690 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -0.7110 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -0.5650 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.0860 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 1.4620 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 2.0560 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 1.6050 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.5240 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -1.9320 -2.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -2.4540 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -1.7150 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -0.3760 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.9940 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -2.7280 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 M END > -1.15 $$$$ 20 logBB 3D Structure written by MSI Cerius2 SD Exporter 42 43 0 0 0 0 0 0 0 0 1 V2000 -2.2190 2.0340 3.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 0.8820 3.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.5420 5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -0.2860 3.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -0.0960 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 0.3920 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 0.2960 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -0.2620 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -0.4890 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -0.6490 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -2.2560 -1.7040 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -2.9250 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -2.1170 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -2.7620 -2.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -2.3710 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 -1.3910 -4.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -1.6170 -4.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 -2.6880 -3.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -3.1250 -2.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -0.3240 -4.5550 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6700 0.0110 -5.7350 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6750 0.2100 -3.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 2.3700 2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 2.8890 4.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 1.8200 4.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -0.3080 5.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 0.2860 5.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 1.3800 5.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.5500 3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -1.1590 3.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.7700 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 0.5780 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 0.1050 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -0.7170 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -2.9930 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -3.9520 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -2.0400 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -1.1170 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -3.5160 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -1.0440 -5.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1130 -3.1770 -3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -3.9040 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 31 1 0 0 0 0 6 7 1 0 0 0 0 7 32 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 13 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 14 1 0 0 0 0 14 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 17 18 2 0 0 0 0 18 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 1 20 1 M CHG 1 21 -1 M END > -1.12 $$$$ 15 logBB 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.1310 0.5340 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.2280 0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.5820 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 1.2420 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 2.6950 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 3.3010 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 2.6530 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 3.3080 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 0.5390 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 1.0620 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -0.8450 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.3840 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -1.5370 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -2.6140 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.8510 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.4080 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > -1.1 $$$$ 5 logBB 3D Structure written by MSI Cerius2 SD Exporter 56 58 0 0 0 0 0 0 0 0 1 V2000 -7.1370 0.8270 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6610 0.7270 1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7990 0.5720 2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 -0.3920 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -0.2020 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -0.6790 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -0.1760 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.5700 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 0.5620 1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 1.3510 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.3320 2.1860 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 1.4820 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 1.4360 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 0.0680 1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.2240 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 0.6730 -0.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 0.2720 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.1890 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 -2.0260 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -1.5660 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.0640 -2.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -1.6070 -3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5020 -1.6180 -2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2860 -0.4730 -2.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5990 -0.4280 -2.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 -1.5670 -1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4550 -2.7480 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 -2.7700 -2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6300 -1.5180 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8670 1.6380 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6110 -0.1000 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 1.0760 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4630 0.5540 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4880 1.4180 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3580 -0.3510 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 -0.5010 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 -1.3390 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 -1.3160 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -0.3390 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 1.6830 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 2.2380 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 2.4990 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.1700 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 1.8280 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 2.0800 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -0.6040 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -3.0990 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -2.1650 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 -2.6120 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 -0.9730 -3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8730 0.4680 -3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9390 -3.6420 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -3.6870 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0570 -0.5450 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 -1.6760 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1730 -2.2890 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 38 1 0 0 0 0 6 7 1 0 0 0 0 7 39 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 13 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 14 1 0 0 0 0 14 46 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 47 1 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 51 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 26 27 2 0 0 0 0 27 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > -1.06 $$$$ 10 logBB 3D Structure written by MSI Cerius2 SD Exporter 36 36 0 0 0 0 0 0 0 0 1 V2000 -4.2130 3.1390 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 2.5170 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 3.2040 2.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 1.4630 1.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 0.8000 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -0.3690 -0.3170 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -0.7750 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -0.0380 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.8970 0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -0.1300 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -1.8330 -0.4460 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.5100 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -2.8070 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -2.4970 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -3.4930 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -4.7310 -1.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 -5.6920 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 -2.8580 -0.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6330 -3.4510 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -6.5340 -1.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 3.4530 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 2.6030 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 4.2030 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 2.8650 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -1.5430 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.1920 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 0.5360 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -1.0210 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -0.8210 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -3.3260 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -3.4720 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -1.8160 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -1.9170 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 -2.6760 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8640 -4.2050 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6940 -3.8860 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 3 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > -0.82 $$$$ 21 logBB 3D Structure written by MSI Cerius2 SD Exporter 55 57 0 0 0 0 0 0 0 0 1 V2000 -2.1520 1.6910 3.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 0.7310 3.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 0.5650 4.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -0.5730 2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -0.5150 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.2830 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.3700 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.6480 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -0.7330 1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -0.8380 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -2.5350 -1.2900 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -2.6770 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.7760 -2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -1.9490 -1.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -1.4900 -2.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 -0.8720 -3.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1070 -0.7140 -4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8560 -1.2150 -3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 -1.6790 -2.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -0.4530 -4.7650 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5380 -0.8500 -5.9370 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7720 0.2980 -4.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.8980 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 2.6530 3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 1.3400 4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -0.1150 4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 0.1690 5.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 1.5220 5.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -0.9640 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 -1.3040 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 -0.0730 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -0.2450 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.1320 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -0.6380 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -2.4670 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -3.7240 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -2.0450 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -0.7260 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -2.1920 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -0.0810 -5.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9290 -1.2940 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 -2.1230 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3670 -1.1590 -6.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7650 -1.2680 -6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4390 -2.2610 -7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 -3.1540 -7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3400 -3.0560 -7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 -2.0650 -7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 0.3580 -6.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 0.7370 -5.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3340 -0.5800 -5.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5210 -2.3380 -6.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2530 -3.9270 -8.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7810 -3.7520 -8.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 -2.0040 -7.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 31 1 0 0 0 0 6 7 1 0 0 0 0 7 32 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 13 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 14 1 0 0 0 0 14 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 17 18 2 0 0 0 0 18 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 40 49 1 0 0 0 0 40 50 1 0 0 0 0 40 43 1 0 0 0 0 43 48 2 0 0 0 0 43 44 1 0 0 0 0 44 51 1 0 0 0 0 44 45 2 0 0 0 0 45 52 1 0 0 0 0 45 46 1 0 0 0 0 46 53 1 0 0 0 0 46 47 2 0 0 0 0 47 54 1 0 0 0 0 47 48 1 0 0 0 0 48 55 1 0 0 0 0 M CHG 1 20 1 M CHG 1 21 -1 M END > -0.73 $$$$ 20 logBB 3D 20 32 33 0 0 1 0 0 0 0 0 1 V2000 -5.9290 3.4870 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 2.8730 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 3.9910 -1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 5.0950 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 4.9910 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 5.1730 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 6.0510 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 6.1490 2.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 5.3860 3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 4.4560 2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 4.4170 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 6.8190 1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 3.6150 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 5.4430 4.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 2.9430 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8570 3.1170 -0.1090 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.0310 3.3040 -0.0330 N 0 5 0 0 0 0 0 0 0 0 0 0 -4.2120 1.8330 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 1.3290 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5110 3.3310 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 2.3580 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 6.0080 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8260 5.5330 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3710 5.3880 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 6.8090 3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 3.7210 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 2.7990 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 4.2340 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 3.1790 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 1.0000 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 2.2850 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 0.6620 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 16 2 0 0 0 0 16 17 2 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 19 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 1 16 1 M CHG 1 17 -1 M END > -0.72 $$$$ 22 logBB 3D 22 33 34 0 0 0 0 0 0 0 0 1 V2000 12.6670 2.2340 11.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9690 1.1530 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 0.6070 13.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9430 1.2040 14.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6770 2.3280 13.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5140 2.8270 12.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8620 3.0830 15.0470 Br 0 0 0 0 0 0 0 0 0 0 0 0 14.2440 4.0480 11.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4780 5.6040 12.5340 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7160 6.7570 11.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3170 8.2160 12.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3990 9.0960 11.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1750 10.4360 11.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3160 11.3410 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9810 12.6240 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6580 12.4610 12.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7860 11.1280 12.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7190 11.0350 9.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8150 12.0170 8.4030 O 0 5 0 0 0 0 0 0 0 0 0 0 15.9270 9.8080 8.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3020 0.7270 11.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4860 -0.2630 13.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0440 0.7930 15.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2250 4.0430 10.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2980 4.0110 12.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8210 6.5720 10.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6820 6.5510 12.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1290 8.3820 13.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3960 8.4450 11.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7150 8.8250 10.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9880 13.5490 10.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3580 13.1740 13.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6500 10.7080 13.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 31 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 1 19 -1 M END > -0.67 $$$$ 14 logBB 3D Structure written by MSI Cerius2 SD Exporter 33 34 0 0 0 0 0 0 0 0 1 V2000 -3.2120 0.3510 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 1.6820 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 2.4700 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 2.0230 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.7180 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -0.1420 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 0.2260 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.8700 1.4700 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -0.9140 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -1.5350 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -1.6700 -0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -2.3310 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -3.1070 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 -3.5700 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 -3.0490 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -2.3070 -1.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -3.4360 -2.8210 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7620 -2.5230 -2.8750 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4010 -4.6110 -3.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.1810 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -0.3010 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 2.0940 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 3.5160 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -0.3080 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.0880 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.1030 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -1.4950 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -2.5230 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -0.8900 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -0.9970 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 -4.2120 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2490 -3.1510 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -1.8340 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 20 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 14 15 2 0 0 0 0 15 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 1 17 1 M CHG 1 18 -1 M END > -0.66 $$$$ 32 logBB 3D Structure written by MSI Cerius2 SD Exporter 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.0050 1.0890 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 1.3000 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 0.5150 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -0.4990 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.7300 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 0.0760 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.2570 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 0.1900 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -0.2010 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.1480 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 1.9480 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 2.5040 -2.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 2.1380 -2.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 2.0760 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 0.6880 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -1.1190 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -1.5420 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4930 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 0.6500 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 2.0300 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 2.7100 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 21 1 0 0 0 0 M END > -0.5 $$$$ 24 logBB 3D Structure written by MSI Cerius2 SD Exporter 47 48 0 0 0 0 0 0 0 0 1 V2000 -3.6140 1.9600 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 1.3810 2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 -0.1310 2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -0.5150 2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 0.0360 1.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 1.5050 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -0.4070 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.1510 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 0.8010 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 1.0160 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.2760 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -0.6830 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -0.8790 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.4850 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.4680 -2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -2.5770 -3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -2.6210 -4.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -3.7300 -5.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -4.1430 -6.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -3.6740 -6.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -5.2450 -7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.6470 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 3.0550 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 1.8280 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 1.6320 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -0.5240 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -0.5950 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -0.1700 3.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -1.6100 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 1.9090 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 1.9440 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.0480 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.4910 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.3820 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.7610 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.4770 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.6140 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.4980 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.6560 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -3.5410 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -2.4320 -4.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -1.7010 -5.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -2.7190 -3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -3.9690 -5.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -4.9190 -8.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -6.1330 -6.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -5.5040 -7.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 27 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 29 1 0 0 0 0 4 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 34 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 11 2 0 0 0 0 11 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 16 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 17 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > -0.46 $$$$ 28 logBB 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 9.1360 1.7500 14.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 2.0510 15.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3120 1.1900 14.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0100 1.1520 14.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3230 2.9280 13.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8930 3.7260 13.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7430 3.2380 13.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2660 2.3480 13.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8350 3.9260 12.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4400 3.8610 14.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9200 4.7350 14.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4440 3.1660 15.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8650 4.2330 14.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1670 5.4810 13.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3810 6.1950 13.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4930 5.7810 13.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7470 6.7410 12.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4780 4.8320 13.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5070 5.0540 13.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0920 3.6140 14.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8300 2.8560 14.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8130 3.2950 14.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > -0.42 $$$$ 23 logBB 3D Structure written by MSI Cerius2 SD Exporter 44 46 0 0 0 0 0 0 0 0 1 V2000 -0.4280 1.5380 3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 1.5760 4.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.7700 3.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -0.0510 2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -0.0440 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 0.7580 2.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -0.8690 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -0.6020 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -1.3370 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -2.3870 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -2.6880 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -1.9410 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -1.0040 -1.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -1.7660 -2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -3.1030 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -3.2650 -4.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -2.0250 -4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -1.1250 -3.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 0.7660 4.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 2.1020 4.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 2.5750 3.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 2.0700 5.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -4.1540 -1.9520 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5580 -3.8570 -0.7540 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5560 -5.3010 -2.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 2.1530 3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 2.2290 4.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -0.6750 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 0.2010 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.9750 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -3.5130 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -2.2320 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0060 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -4.1860 -4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -1.7060 -5.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -0.1380 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 0.0570 3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 0.3720 5.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 3.5670 3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 2.6860 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8170 1.8990 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 3.0680 5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 1.3770 5.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3930 1.7700 6.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 27 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 28 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 29 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 30 1 0 0 0 0 10 11 2 0 0 0 0 11 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 34 1 0 0 0 0 16 17 2 0 0 0 0 17 35 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 1 23 1 M CHG 1 24 -1 M END > -0.28 $$$$ 22 logBB 3D Structure written by MSI Cerius2 SD Exporter 42 44 0 0 0 0 0 0 0 0 1 V2000 -4.0120 2.7170 4.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 2.1340 4.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 1.8750 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 0.8810 4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 1.1070 3.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 2.0930 3.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 1.7210 1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 0.5190 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.1470 2.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -0.3820 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.6400 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -2.4910 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.0950 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -0.8400 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -0.0050 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -0.3740 -2.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -1.0860 -3.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -2.2910 -3.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -2.4690 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -1.3600 -5.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.5230 -4.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -3.2000 -2.8090 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5840 -2.7720 -1.6500 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8140 -4.3520 -3.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 2.9740 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 2.0430 3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 3.6530 4.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 1.4810 6.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 2.8050 6.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 1.1600 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 0.3720 5.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 0.1920 4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 2.9690 3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 2.2630 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -1.9750 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -3.4690 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -2.7760 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 0.9590 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 0.6350 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -3.3080 -5.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -1.0930 -6.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.3630 -5.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 33 1 0 0 0 0 6 7 1 0 0 0 0 7 34 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 35 1 0 0 0 0 11 12 1 0 0 0 0 12 36 1 0 0 0 0 12 13 2 0 0 0 0 13 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 19 20 2 0 0 0 0 20 41 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 1 22 1 M CHG 1 23 -1 M END > -0.27 $$$$ 25 logBB 3D Structure written by MSI Cerius2 SD Exporter 54 56 0 0 0 0 0 0 0 0 1 V2000 -3.6380 1.9880 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 1.4750 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -0.0320 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -0.4160 2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 0.0730 1.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 1.5380 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.3650 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -0.1520 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.8350 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 1.0020 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.1810 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.8110 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.9590 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.6860 -1.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -1.7340 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -2.8910 -3.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -3.0090 -4.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -4.1370 -5.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -4.5740 -6.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 -4.1090 -5.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -5.6340 -7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 1.6220 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 3.0820 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 1.9720 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7290 1.7200 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -0.3760 3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8510 -0.5400 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.0260 3.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -1.5110 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 1.8930 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 2.0260 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.1190 3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -1.4430 2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 1.4770 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 1.7710 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 0.3460 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -1.7210 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.7930 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.9010 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -3.8260 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -2.7480 -4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -2.1080 -5.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -3.1270 -3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -4.3320 -5.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -6.5480 -6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -7.5280 -7.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -7.6060 -9.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -6.7110 -9.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -5.7300 -8.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -6.5320 -6.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -8.2350 -7.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 -8.3700 -9.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 -6.7760 -9.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -5.0370 -8.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 27 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 29 1 0 0 0 0 4 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 34 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 11 2 0 0 0 0 11 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 16 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 17 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 49 2 0 0 0 0 21 45 1 0 0 0 0 45 50 1 0 0 0 0 45 46 2 0 0 0 0 46 51 1 0 0 0 0 46 47 1 0 0 0 0 47 52 1 0 0 0 0 47 48 2 0 0 0 0 48 53 1 0 0 0 0 48 49 1 0 0 0 0 49 54 1 0 0 0 0 M END > -0.24 $$$$ 33 logBB 3D Structure written by MSI Cerius2 SD Exporter 26 25 0 0 0 0 0 0 0 0 1 V2000 -4.0180 1.3400 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 0.8720 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 0.4670 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.0640 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -0.6440 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -1.3590 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.9640 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 1.0570 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 2.0700 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 0.8440 -2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 1.6230 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 0.5470 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 2.2110 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 0.0210 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 1.6790 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.3270 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.3110 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -0.8600 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 0.1530 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -1.3600 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -2.1540 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -0.6590 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -2.4730 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -1.1900 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -2.6960 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 1.6350 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 26 1 0 0 0 0 M END > -0.22 $$$$ 16 logBB 3D Structure written by MSI Cerius2 SD Exporter 25 26 0 0 0 0 0 0 0 0 1 V2000 -2.9000 0.1840 1.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 1.0280 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 1.2380 0.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 1.6080 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.3570 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.2030 -2.2590 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 1.3920 -2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 0.5300 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 0.5230 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -0.3120 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -0.8110 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.6250 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.9480 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -1.4620 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.6520 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -0.6290 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -0.1090 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 1.3740 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.0160 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.5950 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -0.5920 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -2.0100 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -2.5810 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -1.7130 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -0.2790 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > -0.18 $$$$ 52 logBB 3D Structure written by MSI Cerius2 SD Exporter 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.2500 1.3780 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.0860 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 0.0790 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.1280 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 1.4020 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 2.2510 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 1.4790 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 0.0270 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -1.0770 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 0.0750 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 0.9600 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -2.0630 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -1.1060 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -1.1500 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -1.0350 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > -0.17 $$$$ 59 logBB 3D Structure written by MSI Cerius2 SD Exporter 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7400 1.1330 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.0540 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 0.1970 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 0.9710 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 2.0450 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 1.3080 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.2110 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -0.9600 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -0.5850 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 M END > -0.16 $$$$ 69 logBB 3D Structure written by MSI Cerius2 SD Exporter 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.2740 1.3540 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.0950 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.0640 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 1.3480 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 2.2480 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 1.4260 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 0.0230 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.1360 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 0.0880 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 0.9140 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -0.7900 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -1.1310 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 3 8 1 0 0 0 0 8 12 1 0 0 0 0 M END > -0.16 $$$$ 51_1 logBB 3D Structure written by MSI Cerius2 SD Exporter 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.2360 1.3180 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.0450 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.0070 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -1.0680 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 1.3280 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 2.2080 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 1.3800 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -0.0210 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.9350 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.0010 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 0.8390 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -1.8750 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > -0.15 $$$$ 70 logBB 3D Structure written by MSI Cerius2 SD Exporter 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.3050 1.3530 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 0.1100 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 0.0490 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 1.2770 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 2.2230 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 1.4650 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 0.1130 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.8730 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -0.8130 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -0.8970 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 M END > -0.15 $$$$ 46 logBB 3D 30 32 0 0 0 0 0 0 0 0 1 V2000 9.0660 -5.9720 17.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8380 -6.7160 16.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9360 -6.3050 18.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -7.2970 19.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2090 -5.3520 19.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 -5.6010 20.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6170 -4.0710 19.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 -3.3280 20.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7700 -3.7150 18.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -4.6880 17.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4830 -4.4100 15.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 -4.8430 15.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -3.6360 15.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 -3.4810 14.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4910 -2.9530 15.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3940 -2.3320 17.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2000 -2.3830 17.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6850 -2.8460 15.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7600 -3.3020 14.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7850 -2.1550 15.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6920 -2.0900 14.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7030 -1.5540 16.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5510 -1.0230 17.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5200 -1.6400 17.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4780 -1.1630 18.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 -1.2810 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 -0.0550 18.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7330 0.0090 17.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8290 0.7840 18.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9340 -1.2920 19.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > -0.14 $$$$ 15 logBB 3D Structure written by MSI Cerius2 SD Exporter 46 48 0 0 0 0 0 0 0 0 1 V2000 -3.2000 -0.2110 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 0.9180 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 1.7000 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.4330 0.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 0.3220 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -0.5160 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 0.0270 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -1.4140 1.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.1790 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.7720 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -1.5240 -0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -1.8940 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -2.3890 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 -2.5300 -3.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 -2.0910 -2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 -1.7400 -1.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -2.6930 -3.3520 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1320 -2.0340 -4.3630 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7210 -3.6070 -2.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -1.4000 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -0.8530 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 1.1800 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 2.5910 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -0.1540 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 0.9070 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -0.1150 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -1.6770 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.8520 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -1.3100 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -1.4330 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 -3.0190 -4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9270 -2.0140 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -1.3830 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7360 -4.4510 -4.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -5.5050 -4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 -6.8280 -4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 -7.1140 -4.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 -6.0780 -4.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0930 -4.7550 -4.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.9610 -5.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -2.4080 -5.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -5.3040 -4.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 -7.6290 -4.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9070 -8.1440 -4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5640 -6.3020 -4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8310 -3.9570 -4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 20 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 14 15 2 0 0 0 0 15 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 31 40 1 0 0 0 0 31 41 1 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 42 1 0 0 0 0 35 36 2 0 0 0 0 36 43 1 0 0 0 0 36 37 1 0 0 0 0 37 44 1 0 0 0 0 37 38 2 0 0 0 0 38 45 1 0 0 0 0 38 39 1 0 0 0 0 39 46 1 0 0 0 0 M CHG 1 17 1 M CHG 1 18 -1 M END > -0.12 $$$$ 47 logBB 3D Structure written by MSI Cerius2 SD Exporter 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.6980 -0.3630 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.2680 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.6140 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -1.6120 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -2.6570 0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 0.6250 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -0.7540 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.0290 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 0.4040 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 0.1380 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -2.6280 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9700 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -1.2530 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > -0.08 $$$$ 2_1 logBB 3D Structure written by MSI Cerius2 SD Exporter 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.5380 0.3170 1.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 0.4740 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 0.6860 0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.4610 -0.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 0.2270 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 0.3970 -2.4760 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.0350 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -0.2840 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -0.1400 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 -0.6780 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -0.3320 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 0.0070 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 1.3260 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 1.0120 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.0830 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.6030 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.8440 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 0.1060 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > -0.04 $$$$ 26 logBB 3D Structure written by MSI Cerius2 SD Exporter 41 42 0 0 0 0 0 0 0 0 1 V2000 -3.4970 1.7550 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.2260 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.2560 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.5230 2.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -0.0230 1.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 1.4230 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -0.3450 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.1590 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 0.9180 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.0740 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 0.1490 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -0.9360 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.0720 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.9170 -2.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -1.9630 -2.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -3.2260 -3.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -3.3660 -4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -4.5590 -5.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 1.3180 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 2.8400 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 1.7820 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 1.3860 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -0.6050 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 -0.8290 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.0650 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -1.6060 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 1.7820 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 1.9820 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 0.2350 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -1.3990 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 1.6440 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 1.9190 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.3090 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -1.9090 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -1.0830 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -1.9910 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -4.1090 -3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -3.2270 -4.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -2.5190 -5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 -3.4220 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -4.6250 -6.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 26 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 11 2 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 M END > -0.02 $$$$ 57 logBB 3D Structure written by MSI Cerius2 SD Exporter 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.5410 1.3400 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.0890 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.2260 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -0.9210 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.7040 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 1.2750 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 2.2260 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 1.4900 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.0380 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -0.7870 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -1.0610 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.8110 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -1.5670 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -0.5390 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.1870 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > 0 $$$$ 54 logBB 3D 34 37 0 0 0 0 0 0 0 0 1 V2000 9.6750 -4.5970 15.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6530 -3.6410 15.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3280 -3.3160 14.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 -3.1350 16.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4760 -2.4030 16.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8970 -3.5060 17.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9350 -4.4430 17.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8020 -5.0200 16.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 -5.9310 15.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -6.0390 14.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 -6.7740 16.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 -7.0230 18.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 -6.0630 18.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 -4.7310 18.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 -8.3130 18.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 -9.0680 17.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -8.6220 19.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 -9.6140 20.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 -7.6210 20.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 -7.8140 21.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 -6.3740 20.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 -7.4390 16.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0110 -3.7340 19.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0040 -3.5440 19.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 -2.3510 19.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -1.6290 19.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2410 -2.1920 18.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -3.3350 20.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 -3.9760 20.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 -3.4140 21.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5960 -5.1380 13.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 -5.8490 13.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 -4.3440 13.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5140 -5.6020 13.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 13 2 0 0 0 0 13 21 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 0 $$$$ 57 logBB 2D 2 1 0 0 0 0 0 0 0 0 1 V2000 -1.7470 0.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 0.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > 0.03 $$$$ 56 logBB 2D 56 3 2 0 0 0 0 0 0 0 0 1 V2000 -1.6410 1.9750 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.9040 0.8480 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3140 0.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 M CHG 1 1 -1 M CHG 1 2 1 M END > 0.03 $$$$ 65 logBB 3D Structure written by MSI Cerius2 SD Exporter 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.5570 -2.1510 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -2.1510 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.1210 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -2.6660 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -2.6660 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > 0.04 $$$$ 55 logBB 3D Structure written by MSI Cerius2 SD Exporter 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.5340 1.1370 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 0.4140 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 2.4790 0.3790 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 0.8000 -0.4910 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.8140 1.6340 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -0.6680 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 0.7910 -1.4510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.6930 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > 0.08 $$$$ 60 logBB 3D 41 43 0 0 1 0 0 0 0 0 1 V2000 1.1730 2.2360 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.7650 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 3.6220 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 4.2430 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 4.2110 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 3.4480 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 3.9280 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 2.0820 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 1.4660 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 0.0420 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.0360 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 0.2170 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 0.9940 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -1.1330 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -0.4570 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -0.5200 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.9300 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 1.0170 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 1.3320 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 1.6890 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 0.5780 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 1.1610 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 0.7350 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -0.4470 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -0.5850 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.1520 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -1.3010 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -1.0640 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -2.1910 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.9500 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -3.1030 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -2.2920 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 5.5980 0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 6.3110 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 7.6560 -0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 8.2880 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 8.2800 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 7.5390 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 8.9690 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 8.7910 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 5.8480 -1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 21 1 0 0 0 0 13 18 1 0 0 0 0 14 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 41 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > 0.08 $$$$ 6 logBB 3D Structure written by MSI Cerius2 SD Exporter 23 24 0 0 1 0 0 0 0 0 1 V2000 -0.9420 0.4870 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 1.7940 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 2.2320 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 1.3600 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.0530 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -0.4120 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -1.7180 -0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -1.8920 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.9910 -0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -1.7150 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 -3.1100 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.2550 -0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -0.9750 1.9720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -0.0050 -3.2920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 2.4700 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 3.2460 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 1.7000 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -1.8920 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -1.6410 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -1.3410 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -3.8150 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -3.1810 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -3.7730 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 22 1 0 0 0 0 11 21 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 M END > 0.11 $$$$ 60 logBB 3D Structure written by MSI Cerius2 SD Exporter 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.2430 0.2170 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -1.0260 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 0.7260 -0.8360 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -1.5550 1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -2.8440 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -3.4190 2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -2.7740 2.8580 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 0.9310 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.6750 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -3.3660 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -4.4250 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 M END > 0.13 $$$$ 64 logBB 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -4.7090 7.7660 -2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 8.6290 -3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 6.7770 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 7.9220 -2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 7.0940 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 9.1210 -1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 9.0760 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 8.3510 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 8.8180 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 10.4270 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 11.3990 -1.0210 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 10.3670 0.6330 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 10.8060 0.7390 F 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 0.13 $$$$ 29 logBB 3D Structure written by MSI Cerius2 SD Exporter 54 57 0 0 0 0 0 0 0 0 1 V2000 -3.4610 1.9010 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 1.4020 2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -0.1060 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -0.5130 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.0300 1.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 1.4330 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.4860 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -0.2710 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.7360 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9230 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 0.0980 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -0.9160 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -1.0840 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -1.8000 -1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 -1.7830 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -2.9580 -3.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -3.0000 -4.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -4.1850 -5.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 1.5370 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 2.9960 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 1.8960 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5430 1.6650 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 -0.4440 2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -0.6060 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -0.1320 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -1.6080 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 1.7770 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.9230 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.0110 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.5650 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.3860 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 1.7140 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 0.2770 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -1.8650 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -0.8430 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -1.8970 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -3.8920 -3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -2.8910 -4.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -2.0970 -5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -3.0160 -4.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -4.4580 -5.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -4.4490 -6.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -5.1950 -7.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -5.3470 -8.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -4.6930 -8.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -3.8820 -6.8280 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1590 -4.7500 -9.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 -5.4900 -10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 -6.1540 -10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -6.0880 -9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 -4.2340 -8.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9220 -5.5480 -11.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -6.7280 -11.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -6.6020 -10.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 26 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 11 2 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 42 43 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 44 50 2 0 0 0 0 44 45 1 0 0 0 0 45 47 2 0 0 0 0 45 46 1 0 0 0 0 47 51 1 0 0 0 0 47 48 1 0 0 0 0 48 52 1 0 0 0 0 48 49 2 0 0 0 0 49 53 1 0 0 0 0 49 50 1 0 0 0 0 50 54 1 0 0 0 0 M END > 0.14 $$$$ 30 logBB 3D Structure written by MSI Cerius2 SD Exporter 54 57 0 0 0 0 0 0 0 0 1 V2000 -3.3680 1.8620 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 1.3300 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -0.1650 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -0.4870 2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 0.0150 1.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 1.4700 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -0.3720 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.2220 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 0.7440 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.8560 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 0.0000 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -0.9690 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -1.0660 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.8730 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -1.9260 -2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -3.1140 -3.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -3.2350 -4.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -4.4210 -5.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 1.4680 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 2.9530 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 1.8540 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 1.5310 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -0.5180 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -0.7040 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -0.0640 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -1.5770 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.8280 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.9930 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.1870 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -1.4310 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 1.4170 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.6100 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 0.1210 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -1.8130 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -1.0000 -3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -2.0700 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -4.0340 -3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -3.0140 -4.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -2.3420 -5.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -3.3000 -4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -4.6660 -5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -4.6970 -6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -5.4550 -7.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -5.4100 -8.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -4.6060 -8.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -4.1410 -6.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 -4.3450 -8.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 -4.9600 -9.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 -5.7820 -10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -6.0180 -9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 -3.7080 -8.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0670 -4.7940 -10.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 -6.2450 -11.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -6.6530 -10.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 26 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 11 2 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 42 43 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 44 50 2 0 0 0 0 44 45 1 0 0 0 0 45 47 2 0 0 0 0 45 46 1 0 0 0 0 47 51 1 0 0 0 0 47 48 1 0 0 0 0 48 52 1 0 0 0 0 48 49 2 0 0 0 0 49 53 1 0 0 0 0 49 50 1 0 0 0 0 50 54 1 0 0 0 0 M END > 0.22 $$$$ 68 logBB 3D 12 11 0 0 1 0 0 0 0 0 1 V2000 -8.0180 12.9940 -0.0370 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1980 11.9180 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7480 11.0570 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 12.1800 -0.9430 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 11.8340 1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 10.8980 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 10.3360 2.4670 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 9.8880 0.3740 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 11.4800 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 11.9040 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 10.4940 0.9210 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 12.7620 2.0270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 0.24 $$$$ 70 logBB 3D 8 7 0 0 1 0 0 0 0 0 1 V2000 -6.4350 13.8710 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 13.4320 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 13.3210 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3820 15.0380 0.6700 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 14.0420 2.3840 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9790 12.9540 0.5210 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 12.2430 2.4790 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 14.7640 2.9870 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > 0.27 $$$$ 71 logBB 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 -3.7330 9.8020 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 9.1020 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 9.6600 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 8.8470 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 10.5700 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 10.4640 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 11.6220 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 12.3300 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 11.7700 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 10.8510 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 10.9650 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 12.9190 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 12.6580 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 13.2890 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 13.7490 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9530 12.4120 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7000 14.2560 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7440 14.4810 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5420 15.1480 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6120 13.8110 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 14.0670 1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 14.5440 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 14.5410 2.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 14.1650 3.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 15.5940 2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 15.2270 3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 16.2710 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 17.5720 3.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 17.8950 3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 16.9380 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 16.0870 3.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 15.5110 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 15.1950 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 15.3390 3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 14.8890 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 15.7490 4.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 15.6110 4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 16.3370 5.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 16.6600 6.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 16.5080 4.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 16.9710 5.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0510 17.3710 2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8100 16.6510 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 18.7220 2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3980 19.0300 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 19.6590 2.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 20.7060 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 19.2360 3.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 19.9860 3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 13.7850 3.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 13.1660 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 13.6330 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 13.5420 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 50 1 0 0 0 0 26 27 2 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 48 1 0 0 0 0 29 30 1 0 0 0 0 30 42 1 0 0 0 0 31 32 1 0 0 0 0 31 40 2 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 50 53 1 0 0 0 0 50 52 1 0 0 0 0 50 51 1 0 0 0 0 M END > 0.3 $$$$ 73 logBB 3D Structure written by MSI Cerius2 SD Exporter 6 5 0 0 0 0 0 0 0 0 1 V2000 1.5750 -1.7070 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -2.5640 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -1.1730 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -1.2980 -0.7100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 -2.8550 2.9070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -3.4200 0.0840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > 0.34 $$$$ 61 logBB 3D Structure written by MSI Cerius2 SD Exporter 8 7 0 0 1 0 0 0 0 0 1 V2000 -1.1820 -1.6520 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -2.7010 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.9260 -0.2420 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -2.2200 -0.5640 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -0.7830 1.0640 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.2810 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -3.9930 0.3420 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -1.9930 2.6210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 M END > 0.35 $$$$ 75 logBB 3D 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.4790 1.9990 6.7530 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 2.4890 8.0410 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 2.1460 5.2610 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 3.4410 7.1830 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.7110 7.6500 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 1.1680 6.6830 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 1.4760 6.5430 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 M END > 0.36 $$$$ 48 logBB 3D Structure written by MSI Cerius2 SD Exporter 12 12 0 0 0 0 0 0 0 0 1 V2000 0.6300 -0.7910 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -0.7910 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.4170 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 1.3580 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 0.4170 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 1.3580 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -0.7910 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -0.7910 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -1.9990 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -2.9400 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -1.9990 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -2.9400 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 0.37 $$$$ 72 logBB 3D Structure written by MSI Cerius2 SD Exporter 15 15 0 0 0 0 0 0 0 0 1 V2000 2.0550 -0.5000 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.9000 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -2.2010 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -3.1030 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -2.7100 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -1.4010 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -3.6890 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 0.5150 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -0.1980 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.5150 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -4.1160 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -1.0730 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -3.2400 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -4.0310 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -4.5520 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 0.37 $$$$ 78 logBB 3D 53 55 0 0 1 0 0 0 0 0 1 V2000 -4.6030 -0.2800 6.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -0.1930 5.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -1.1920 7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -1.3160 8.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 -2.0300 8.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -0.5140 8.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -0.6270 8.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 0.4400 7.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 0.5200 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 1.2050 5.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 1.3760 6.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.8630 6.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.5950 6.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 3.5540 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 3.0280 7.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 4.0740 7.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 4.5660 5.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 4.0530 4.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 5.2830 6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 5.2540 5.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 4.3020 4.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 3.7750 3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 4.8350 4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 3.2890 5.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 3.8010 6.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 2.5790 5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 6.4200 4.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 6.1420 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 6.7390 4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 7.5660 4.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 7.2630 4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 8.4230 3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 7.8440 5.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 8.8910 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 8.6150 6.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 9.7880 5.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 9.0830 7.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 9.8420 8.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 9.3630 8.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 7.8410 8.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 7.5370 9.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.7720 8.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 2.0680 9.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 2.0210 9.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 2.4260 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 2.6540 11.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 2.4880 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 2.7630 11.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 2.1930 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 2.2380 9.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 1.8390 8.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 1.6170 7.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1440 -2.1800 7.4350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 2 0 0 0 0 42 51 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 M END > 0.39 $$$$ 56 logBB 3D Structure written by MSI Cerius2 SD Exporter 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.6020 1.1990 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 0.4870 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 2.2890 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.9320 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 0.9390 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.2800 0.1480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.9420 -1.5370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.9530 1.3050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > 0.4 $$$$ 80 logBB 3D 12 11 0 0 1 0 0 0 0 0 1 V2000 -5.4510 -1.2660 11.3830 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -0.1690 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 0.4760 11.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 0.4710 10.0740 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -0.6150 10.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 0.4570 9.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 1.1470 10.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 1.3350 8.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.1660 8.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 0.8090 8.0820 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -0.8300 9.5770 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -1.0420 7.7210 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 0.42 $$$$ 28 logBB 3D Structure written by MSI Cerius2 SD Exporter 48 50 0 0 0 0 0 0 0 0 1 V2000 -3.4680 1.9210 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 1.4140 2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.0940 2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -0.4860 2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 0.0010 1.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 1.4630 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -0.4590 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.2590 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.7370 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.9130 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.0860 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.9200 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.0750 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -1.8080 -1.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8050 -2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.9900 -3.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -3.0160 -4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -4.1920 -5.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 1.5530 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 3.0150 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 1.9100 3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 1.6660 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -0.4350 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -0.5990 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -0.0990 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.5810 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 1.8110 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 1.9550 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.0200 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -1.5360 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 1.3870 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.6970 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 0.2550 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -1.8450 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -0.8720 -3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 -1.9080 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -3.9210 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -2.9370 -4.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -2.1080 -5.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 -3.0270 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -4.4370 -5.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -4.3790 -6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -4.9900 -7.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 -5.0610 -8.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 -4.5020 -8.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 -3.8710 -6.6840 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -5.5360 -9.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -4.4390 -8.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 26 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 11 2 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 42 43 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 44 47 1 0 0 0 0 44 45 2 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 M END > 0.44 $$$$ 27 logBB 3D Structure written by MSI Cerius2 SD Exporter 51 53 0 0 0 0 0 0 0 0 1 V2000 -3.4920 1.7570 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 1.2260 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -0.2580 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -0.5320 2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -0.0270 1.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 1.4180 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -0.3570 2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -0.1610 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.9180 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 1.0790 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 0.1560 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -0.9290 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -1.0700 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -1.9080 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -1.9590 -2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -3.2310 -3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -3.3570 -4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -4.5690 -5.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 1.3270 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 2.8430 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 1.7770 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5280 1.3910 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -0.6070 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.8270 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -0.0830 3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -1.6170 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 1.7750 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 1.9750 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 0.2100 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -1.4150 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 1.6420 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 1.9250 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 0.3150 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.9060 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -1.0860 -3.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -1.9840 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -4.1050 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -3.2280 -4.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -2.4700 -5.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.4000 -4.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -4.5600 -6.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -4.6140 -6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -4.5360 -7.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -4.5640 -8.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -4.6700 -8.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -4.7600 -7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 -4.7310 -6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -4.4970 -9.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 -4.6880 -9.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 -4.8600 -7.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -4.8190 -5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 26 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 11 2 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 42 47 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 48 1 0 0 0 0 44 45 1 0 0 0 0 45 49 1 0 0 0 0 45 46 2 0 0 0 0 46 50 1 0 0 0 0 46 47 1 0 0 0 0 47 51 1 0 0 0 0 M END > 0.69 $$$$ 68 logBB 3D Structure written by MSI Cerius2 SD Exporter 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.6810 -0.9050 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -2.2660 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 -2.7180 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -4.0860 2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -4.5390 3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.6010 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -0.1420 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.9310 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -2.2140 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -2.9990 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -2.7630 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -1.9780 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -4.0450 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -4.8290 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -5.5210 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -4.6180 3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -3.8350 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 M END > 0.76 $$$$ 63 logBB 3D Structure written by MSI Cerius2 SD Exporter 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.8330 0.8400 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -0.5090 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -0.9550 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -2.3110 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -2.7670 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -4.1150 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 1.1390 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 1.6140 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 0.8020 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.4450 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -1.2530 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -1.0170 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -0.2040 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -2.2450 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -3.0590 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -2.8390 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -2.0250 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -4.0680 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -4.8870 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -4.4230 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END > 0.8 $$$$ 62 logBB 3D Structure written by MSI Cerius2 SD Exporter 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.8310 0.8330 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -0.5180 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.9610 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.3170 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -2.7630 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -4.1170 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -4.5650 3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 1.1310 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 1.6060 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 0.7940 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.4540 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -1.2620 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -1.0230 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.2100 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -2.2530 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -3.0670 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -2.8270 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -2.0130 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -4.0580 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -4.8720 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 -5.5350 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -4.6670 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -3.8460 3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 M END > 0.81 $$$$ 8 logBB 3D Structure written by MSI Cerius2 SD Exporter 45 47 0 0 0 0 0 0 0 0 1 V2000 -4.1030 -0.7630 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 0.4880 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.4160 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 1.0900 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.1630 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -1.0960 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -2.4570 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -3.2280 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -2.8370 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.5540 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.4080 -0.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -3.8650 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -3.6530 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -2.3990 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -1.3690 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.0760 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 1.4690 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 1.8890 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 3.2480 1.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 3.3050 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 3.7140 3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 -1.4820 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 0.7340 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 2.3910 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.8200 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -2.3690 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -3.0170 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -4.2840 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -3.1640 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -4.8550 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -4.4610 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -2.2090 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -0.3830 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.1070 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -0.6210 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 1.4630 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 2.2050 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 1.8590 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 1.1590 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 4.3160 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 2.6090 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 3.0810 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 3.7460 3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 4.7370 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 3.0720 3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 8 1 0 0 0 0 8 29 1 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 12 13 2 0 0 0 0 13 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 15 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 0.83 $$$$ 50 logBB 3D Structure written by MSI Cerius2 SD Exporter 23 22 0 0 1 0 0 0 0 0 1 V2000 -3.2280 2.5030 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 1.4010 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 1.4290 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 0.1630 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -0.0130 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 2.7070 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 2.3460 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 3.4890 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 2.5060 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 1.4640 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 0.4380 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 1.4030 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 0.1780 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -0.7170 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -1.3530 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.0520 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 0.7830 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 2.7480 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 3.6010 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 2.7750 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.4600 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -1.4410 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -2.1820 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 5 16 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > 0.9 $$$$ 66 logBB 3D Structure written by MSI Cerius2 SD Exporter 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.4140 -1.0550 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -1.6500 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.9880 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -3.3620 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -2.2790 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 0.0390 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -0.6470 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -1.0000 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -1.8200 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -2.8960 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -3.7510 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -3.3700 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -4.3570 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -2.5740 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.1090 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 0.4170 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.3250 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 0.8780 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 0.93 $$$$ 53 logBB 3D Structure written by MSI Cerius2 SD Exporter 20 19 0 0 0 0 0 0 0 0 1 V2000 -3.0140 2.6050 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 1.3390 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 1.2340 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 0.0630 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 0.0840 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 2.7190 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 3.4970 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 2.5730 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 1.4260 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 0.1160 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 1.1430 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.1060 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.8900 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -0.7650 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.0200 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 1.0030 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 2.1670 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 -0.7860 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 0.2490 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -0.0580 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 0.97 $$$$ 94 logBB 3D 48 51 0 0 1 0 0 0 0 0 1 V2000 -7.3190 -2.5860 14.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 -3.1040 13.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9060 -2.8520 15.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 -3.5470 16.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5330 -2.2180 17.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -2.4230 18.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5760 -1.3180 16.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0730 -0.8400 17.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9730 -1.0390 15.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7780 -0.3480 15.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3320 -1.6510 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7260 -1.3260 13.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7020 -1.1870 12.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8280 -1.1920 12.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 -1.3000 12.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3930 -0.9140 10.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5150 -0.7400 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6570 0.3660 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 1.0830 10.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7950 0.4980 8.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -0.4270 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6300 -1.5400 7.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5940 -2.2560 6.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 -1.6780 8.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1700 -2.5220 8.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 1.5720 8.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 1.2070 6.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 1.1780 6.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -0.1250 6.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 2.9640 8.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 3.0750 8.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 3.7130 8.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 2.9120 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8600 2.3690 6.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 3.8970 6.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 2.2300 6.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 -0.3590 5.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 -0.7590 5.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 0.5570 4.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 -1.0430 4.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 1.5220 9.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 0.7530 10.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.3260 8.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 2.4520 9.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 3.1280 5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 2.8660 5.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 3.0290 4.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 4.1300 5.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 41 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 29 1 0 0 0 0 29 37 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 36 45 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 41 44 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 45 48 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 M END > 1 $$$$ 95 logBB 3D 50 50 0 0 0 0 0 0 0 0 1 V2000 -11.4660 -3.3710 12.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4420 -2.1510 12.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5700 -1.3540 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4460 -1.9480 12.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7470 -0.4910 12.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2370 -0.9030 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0400 -1.7540 10.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0600 -0.3710 10.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9940 0.0230 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1360 0.8540 11.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1350 -0.5150 10.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8050 0.5130 9.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3630 1.7270 8.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9340 2.3230 9.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1840 2.1740 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6120 3.1120 7.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4500 1.4050 6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8920 0.1910 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3220 -0.4030 6.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0720 -0.2540 8.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6430 -1.1930 8.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2720 1.8450 5.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4560 2.0180 4.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9490 2.9220 4.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1450 2.0500 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4550 0.8470 4.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8280 0.8450 5.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2590 0.9650 3.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6450 -0.6920 4.2470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.0290 2.5720 4.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 1.9640 5.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0340 2.8040 3.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8860 3.8980 5.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9310 3.6960 6.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9560 4.3490 5.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1790 5.0310 5.3020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.4650 -1.4040 13.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3290 -2.0980 13.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5450 -2.9240 12.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0080 -2.8120 11.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5460 -2.5750 12.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5480 -3.9470 13.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7240 -2.9790 15.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7650 -2.8930 15.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4820 -3.9900 14.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1940 -2.6530 15.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4120 -0.9450 14.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8690 -0.0140 14.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2670 -1.0360 15.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4760 -1.0000 13.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 38 47 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 43 46 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 47 50 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 M END > 1 $$$$ 49 logBB 3D Structure written by MSI Cerius2 SD Exporter 20 19 0 0 0 0 0 0 0 0 1 V2000 -3.1750 2.4620 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 1.3500 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 1.3590 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 0.0930 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 -0.1020 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 2.6350 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 2.3150 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 3.4440 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 2.4700 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 1.4120 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 0.3930 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 1.3230 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 0.1140 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -0.7890 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.0760 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.0720 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 0.6620 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 2.6550 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 3.5300 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 2.7170 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END > 1.01 $$$$ 54 logBB 3D Structure written by MSI Cerius2 SD Exporter 20 19 0 0 0 0 0 0 0 0 1 V2000 -2.7360 -0.5020 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.3300 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -1.7240 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -1.7550 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 0.4580 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -0.9140 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -1.1790 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.6440 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 0.2690 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -2.7810 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -1.1420 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -1.4100 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -2.4070 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -2.1440 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.8730 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 0.2280 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 1.5950 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 0.4940 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 1.2060 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -0.4200 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 1.04 $$$$ 100 logBB 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -2.8780 5.0010 -10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 5.4430 -11.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 4.1630 -10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 3.9530 -11.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 3.6020 -9.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 2.9630 -9.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 3.8710 -8.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 3.4420 -7.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 4.6980 -8.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 5.2800 -9.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 6.2330 -9.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 5.7610 -8.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 6.5160 -10.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 7.3370 -6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 6.1500 -6.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 4.8880 -6.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 8.5250 -6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 9.4450 -6.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 8.5480 -4.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 9.4660 -4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 7.3850 -3.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 7.3930 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 6.2090 -4.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 5.3250 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 3.9160 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 3.8450 -7.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 4.2480 -5.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 2.5000 -6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 2.1400 -6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.8600 -5.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 2.4460 -4.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 2.8230 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 3.0340 -5.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 1.0610 -4.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 0.4990 -4.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 0.9790 -3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 1.9490 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 0.5690 -3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.3600 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 7.4800 -8.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 8.2400 -8.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 7.8160 -8.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 14 40 1 0 0 0 0 14 17 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 M END > 1.2 $$$$ 102 logBB 3D 102 53 56 0 0 0 0 0 0 0 0 1 V2000 -4.7390 5.6360 -11.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 4.4530 -12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4320 3.3340 -11.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 3.3920 -9.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 4.5660 -9.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 5.7050 -10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 7.2610 -9.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 7.0620 -7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 5.7950 -7.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 4.5770 -7.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 8.2140 -6.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 8.1170 -5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 6.8640 -5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 5.7130 -5.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 3.9790 -7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 2.4490 -7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 1.9520 -6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5820 0.4790 -6.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -0.0980 -5.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -1.6280 -5.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 6.7460 -3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 6.5090 -12.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 4.4120 -13.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 2.4150 -11.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 2.5170 -9.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 9.1980 -7.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 9.0280 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 4.7340 -5.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 4.3600 -6.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 4.2740 -8.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 2.1360 -7.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 1.9860 -8.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 2.3290 -6.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 2.3790 -5.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -2.1520 -4.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -1.4540 -5.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 0.0680 -5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 -1.9890 -3.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.2970 -4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.1670 -6.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -2.0240 -5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -2.0070 -6.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4240 6.6610 -3.5540 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 7.8050 -2.8330 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 5.6410 -2.9750 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 -3.2280 -5.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 -1.7250 -5.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 -1.8190 -6.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 0.4740 -4.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 0.4730 -6.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 -0.9420 -3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -2.5270 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7250 -2.4030 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 27 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 16 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 35 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 35 46 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 36 47 1 0 0 0 0 36 48 1 0 0 0 0 36 37 1 0 0 0 0 37 49 1 0 0 0 0 37 50 1 0 0 0 0 38 51 1 0 0 0 0 38 52 1 0 0 0 0 38 53 1 0 0 0 0 M END > 1.44 $$$$