./dpa41(optimized).pdb OpenBabel12302119053D 164168 0 0 1 0 0 0 0 0999 V2000 -10.5130 3.8090 -1.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6120 3.9750 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2600 3.6100 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9000 4.1570 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7870 3.1360 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1330 3.5910 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8620 3.2500 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5240 2.6980 0.0200 N 0 0 0 0 0 4 0 0 0 0 0 0 -7.2770 2.1980 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 3.1510 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 2.9460 1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0200 0.8710 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9570 -0.2910 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3620 -0.1830 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 -1.5770 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1690 -1.3210 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2010 -2.7130 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5900 -2.5840 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 4.2990 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 5.4130 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3610 6.0870 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 6.8040 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 6.4110 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 7.6380 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 8.6880 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 7.7700 -2.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 9.8260 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 8.9120 -2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 9.9360 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 5.8000 2.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5170 6.1560 3.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3520 5.5000 4.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 5.9590 5.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8550 5.7500 4.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 4.4250 3.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 3.6720 4.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4480 4.5930 4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 4.2680 5.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 2.3920 3.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 1.4760 3.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.8340 3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 0.2130 4.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 0.9630 4.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -0.6570 4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 -0.2810 4.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 5.7380 3.6930 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.4900 6.7070 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 7.1210 4.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 7.5660 5.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 7.1870 2.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 6.7570 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 5.5270 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 7.5920 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 5.1610 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 7.2230 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 6.0090 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 6.9520 6.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 7.1960 7.3870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2130 6.1390 7.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 6.3040 8.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 7.2260 8.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 8.3460 7.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 7.4480 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 5.0660 6.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 3.9560 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 4.2050 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 3.5350 8.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 2.7230 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 2.2580 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 3.1050 7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 0.8750 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 2.5800 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 0.3550 7.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 1.2070 7.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 5.2300 6.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8060 4.3450 -3.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7760 4.6150 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1550 5.0010 -4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 4.9240 -4.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6120 6.4700 -4.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5330 4.2810 -5.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1300 5.5520 -1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 5.6440 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 6.3570 5.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 6.6290 5.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 6.7610 4.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 7.3000 4.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0680 3.0620 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8310 5.0450 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6450 2.0680 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3290 4.6570 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1550 3.4750 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9610 2.9740 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0030 4.3080 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7120 2.6480 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9410 2.8540 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9420 2.1990 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 0.5980 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8580 0.7570 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3160 -1.7060 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2470 -1.2220 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7500 -3.6930 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2170 -3.4630 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0950 4.4060 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 4.9930 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7480 6.7570 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 5.8200 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 8.6380 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 6.9880 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 10.6250 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 9.0010 -3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 10.8190 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1800 5.3250 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4110 7.2610 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8950 6.0760 5.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 6.2350 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9800 4.6470 4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 4.0570 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 3.3680 5.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 2.6630 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 1.8170 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 2.7790 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -0.1010 4.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 1.2500 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.6240 5.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.9560 5.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 5.7950 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 7.9570 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 4.8140 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 8.5340 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 4.2100 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 7.8780 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 5.7200 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 6.6580 5.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 8.1980 7.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 6.2560 8.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 9.3390 8.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 8.2110 6.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 8.3460 8.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 8.4020 9.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 7.4850 10.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 6.6110 10.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 5.3420 6.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 1.9520 7.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 4.1700 7.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 0.1880 7.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 3.2430 7.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -0.7110 8.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 0.8040 8.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 5.7250 5.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 3.8650 -4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1060 5.4000 -5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3220 5.4510 -3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7140 6.5240 -4.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3450 7.0370 -3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1270 6.9760 -5.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6330 4.3120 -6.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0400 4.7570 -6.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2210 3.2140 -5.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 4.7200 6.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 6.2230 7.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 7.3860 4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 6.7410 3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 8.3210 3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 77 1 0 0 0 0 1 88 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 89 1 1 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 90 1 0 0 0 0 6 91 1 0 0 0 0 6 92 1 0 0 0 0 6 93 1 0 0 0 0 7 94 1 0 0 0 0 7 95 1 0 0 0 0 7 96 1 0 0 0 0 8 9 2 0 0 0 0 8 97 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 12 98 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 99 1 0 0 0 0 15 17 2 0 0 0 0 15100 1 0 0 0 0 16 18 2 0 0 0 0 16101 1 0 0 0 0 17 18 1 0 0 0 0 17102 1 0 0 0 0 18103 1 0 0 0 0 19 20 1 0 0 0 0 19104 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20105 1 6 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 23 24 1 0 0 0 0 23106 1 0 0 0 0 23107 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25108 1 0 0 0 0 26 28 2 0 0 0 0 26109 1 0 0 0 0 27 29 2 0 0 0 0 27110 1 0 0 0 0 28 29 1 0 0 0 0 28111 1 0 0 0 0 29112 1 0 0 0 0 30 31 1 0 0 0 0 30113 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31114 1 1 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 34115 1 0 0 0 0 34116 1 0 0 0 0 34117 1 0 0 0 0 35 36 1 0 0 0 0 35118 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 36119 1 1 0 0 0 37 38 2 0 0 0 0 37 46 1 0 0 0 0 39 40 1 0 0 0 0 39120 1 0 0 0 0 39121 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41122 1 0 0 0 0 42 44 2 0 0 0 0 42123 1 0 0 0 0 43 45 2 0 0 0 0 43124 1 0 0 0 0 44 45 1 0 0 0 0 44125 1 0 0 0 0 45126 1 0 0 0 0 46 47 2 0 0 0 0 46127 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 0 0 0 0 48 49 2 0 0 0 0 48 57 1 0 0 0 0 50 51 1 0 0 0 0 50128 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 52129 1 0 0 0 0 53 55 2 0 0 0 0 53130 1 0 0 0 0 54 56 2 0 0 0 0 54131 1 0 0 0 0 55 56 1 0 0 0 0 55132 1 0 0 0 0 56133 1 0 0 0 0 57 58 1 0 0 0 0 57134 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 58135 1 1 0 0 0 59 60 2 0 0 0 0 59 64 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61136 1 0 0 0 0 62137 1 0 0 0 0 62138 1 0 0 0 0 62139 1 0 0 0 0 63140 1 0 0 0 0 63141 1 0 0 0 0 63142 1 0 0 0 0 64 65 1 0 0 0 0 64143 1 0 0 0 0 65 66 1 0 0 0 0 65 68 2 0 0 0 0 66 67 2 0 0 0 0 66 75 1 0 0 0 0 68 69 1 0 0 0 0 68144 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 70 72 1 0 0 0 0 70145 1 0 0 0 0 71 73 2 0 0 0 0 71146 1 0 0 0 0 72 74 2 0 0 0 0 72147 1 0 0 0 0 73 74 1 0 0 0 0 73148 1 0 0 0 0 74149 1 0 0 0 0 75 83 1 0 0 0 0 75150 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 77 82 2 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 79151 1 0 0 0 0 79152 1 0 0 0 0 79153 1 0 0 0 0 80154 1 0 0 0 0 80155 1 0 0 0 0 80156 1 0 0 0 0 81157 1 0 0 0 0 81158 1 0 0 0 0 81159 1 0 0 0 0 83 84 1 0 0 0 0 83160 1 0 0 0 0 83161 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 85 87 1 0 0 0 0 87162 1 0 0 0 0 87163 1 0 0 0 0 87164 1 0 0 0 0 M END > 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 888 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) > dpab42 > <MODEL> 1 > <COMPND> UNNAMED > <AUTHOR> GENERATED BY OPEN BABEL 2.3.90 > <MASTER> 0 0 0 0 0 0 0 0 164 0 164 0 $$$$