@MOLECULE ***** 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6580 -3.4120 0.1320 O.3 1 UNL1 -0.2929 2 P -2.1030 -1.9620 0.5590 P.3 1 UNL1 0.5329 3 O -1.9700 -1.8990 2.0320 O.2 1 UNL1 -0.2153 4 O -3.1320 -0.8270 0.0640 O.3 1 UNL1 -0.3676 5 C -4.3580 -0.8270 0.6220 C.2 1 UNL1 0.3467 6 C -5.3540 0.1850 0.2170 C.ar 1 UNL1 0.0595 7 C -6.6260 0.1880 0.7940 C.ar 1 UNL1 -0.0464 8 C -7.5510 1.1360 0.4120 C.ar 1 UNL1 -0.0426 9 C -7.2220 2.0840 -0.5430 C.ar 1 UNL1 0.0410 10 CL -8.3920 3.2740 -1.0200 Cl 1 UNL1 -0.0835 11 C -5.9620 2.0860 -1.1190 C.ar 1 UNL1 -0.0426 12 C -5.0260 1.1480 -0.7400 C.ar 1 UNL1 -0.0464 13 O -4.6440 -1.6600 1.4590 O.2 1 UNL1 -0.2446 14 O -0.6650 -1.7160 -0.1210 O.3 1 UNL1 -0.2744 15 C 0.4900 -2.4950 0.1990 C.3 1 UNL1 0.0889 16 C 1.6820 -2.0000 -0.6230 C.3 1 UNL1 0.1134 17 C 2.9220 -2.8820 -0.3580 C.3 1 UNL1 0.1135 18 O 3.0730 -3.8570 -1.3930 O.3 1 UNL1 -0.3864 19 C 4.1020 -1.8860 -0.3730 C.3 1 UNL1 0.1285 20 O 5.0220 -2.2140 -1.4160 O.3 1 UNL1 -0.3847 21 C 3.4360 -0.5190 -0.6450 C.3 1 UNL1 0.1667 22 O 2.0710 -0.6760 -0.1970 O.3 1 UNL1 -0.3456 23 N 4.1060 0.5360 0.1200 N.ar 1 UNL1 -0.2855 24 C 5.2270 1.2290 -0.2630 C.ar 1 UNL1 0.1674 25 C 5.5000 2.1310 0.7800 C.ar 1 UNL1 0.1473 26 N 4.5490 1.9440 1.7270 N.ar 1 UNL1 -0.2306 27 C 3.7270 1.0130 1.3390 C.ar 1 UNL1 0.1004 28 C 6.6120 2.9790 0.6500 C.ar 1 UNL1 0.1472 29 N 6.9310 3.8870 1.6440 N.pl3 1 UNL1 -0.3413 30 N 7.3520 2.8890 -0.4510 N.ar 1 UNL1 -0.2188 31 C 7.0550 2.0260 -1.4050 C.ar 1 UNL1 0.1205 32 N 6.0240 1.2110 -1.3260 N.ar 1 UNL1 -0.2159 33 H -2.7700 -3.5250 -0.8220 H 1 UNL1 0.2231 34 H -6.8840 -0.5510 1.5380 H 1 UNL1 0.0626 35 H -8.5350 1.1390 0.8570 H 1 UNL1 0.0632 36 H -5.7110 2.8280 -1.8630 H 1 UNL1 0.0632 37 H -4.0420 1.1540 -1.1870 H 1 UNL1 0.0626 38 H 0.7140 -2.3940 1.2600 H 1 UNL1 0.0593 39 H 0.2980 -3.5420 -0.0340 H 1 UNL1 0.0593 40 H 1.4360 -2.0000 -1.6850 H 1 UNL1 0.0647 41 H 2.8440 -3.3680 0.6140 H 1 UNL1 0.0647 42 H 3.8360 -4.4390 -1.2760 H 1 UNL1 0.2100 43 H 4.6080 -1.8790 0.5930 H 1 UNL1 0.0665 44 H 5.4240 -3.0890 -1.3250 H 1 UNL1 0.2101 45 H 3.4630 -0.2890 -1.7100 H 1 UNL1 0.0866 46 H 2.8730 0.6670 1.9020 H 1 UNL1 0.1030 47 H 6.3840 3.9430 2.4430 H 1 UNL1 0.1438 48 H 7.7010 4.4670 1.5430 H 1 UNL1 0.1438 49 H 7.6830 1.9850 -2.2830 H 1 UNL1 0.1048 @BOND 1 2 1 1 2 1 33 1 3 14 2 1 4 2 3 2 5 2 4 1 6 5 4 1 7 13 5 2 8 5 6 1 9 12 6 ar 10 6 7 ar 11 7 8 ar 12 7 34 1 13 9 8 ar 14 8 35 1 15 11 9 ar 16 9 10 1 17 12 11 ar 18 11 36 1 19 12 37 1 20 15 14 1 21 16 15 1 22 15 38 1 23 15 39 1 24 22 16 1 25 17 16 1 26 16 40 1 27 19 17 1 28 18 17 1 29 17 41 1 30 18 42 1 31 20 19 1 32 21 19 1 33 19 43 1 34 20 44 1 35 21 23 1 36 21 22 1 37 21 45 1 38 24 23 ar 39 23 27 ar 40 32 24 ar 41 24 25 ar 42 28 25 ar 43 25 26 ar 44 27 26 ar 45 27 46 1 46 30 28 ar 47 28 29 1 48 29 47 1 49 29 48 1 50 31 30 ar 51 31 32 ar 52 31 49 1