@MOLECULE ***** 52 51 0 0 0 SMALL GASTEIGER @ATOM 1 P -4.8200 0.5270 0.2010 P.3 1 UNL1 0.4837 2 P -6.8260 -1.5990 -0.2930 P.3 1 UNL1 0.4808 3 C -2.4130 1.6790 0.0810 C.3 1 UNL1 0.0775 4 O -3.2130 0.4960 0.1160 O.3 1 UNL1 -0.2823 5 O -5.2710 1.1700 1.6070 O.3 1 UNL1 -0.3022 6 O -7.8450 -1.3980 0.9370 O.3 1 UNL1 -0.3023 7 C -0.9570 1.2990 0.0020 C.2 1 UNL1 -0.0591 8 O -5.3580 1.3430 -0.9100 O.2 1 UNL1 -0.2269 9 O -7.3580 -0.9140 -1.4920 O.2 1 UNL1 -0.2271 10 C -0.0860 1.8700 0.7980 C.2 1 UNL1 -0.0741 11 O -5.3920 -0.9740 0.0900 O.3 1 UNL1 -0.1862 12 O -6.6610 -3.1700 -0.6020 O.3 1 UNL1 -0.3023 13 C -0.5150 3.0030 1.6940 C.3 1 UNL1 -0.0437 14 C 1.3430 1.3930 0.8170 C.3 1 UNL1 -0.0285 15 C 2.1820 2.2600 -0.1240 C.3 1 UNL1 -0.0308 16 C 3.6120 1.7830 -0.1050 C.2 1 UNL1 -0.0847 17 C 4.1770 1.3630 -1.2100 C.2 1 UNL1 -0.0762 18 C 5.6470 1.0300 -1.2250 C.3 1 UNL1 -0.0286 19 C 3.3570 1.2110 -2.4650 C.3 1 UNL1 -0.0438 20 C 5.8330 -0.4700 -0.9900 C.3 1 UNL1 -0.0307 21 C 7.3030 -0.8030 -1.0060 C.2 1 UNL1 -0.0796 22 C 7.8760 -1.2860 0.0680 C.2 1 UNL1 -0.0128 23 C 9.3380 -1.6500 0.0430 C.3 1 UNL1 0.1137 24 C 7.0740 -1.4760 1.3300 C.3 1 UNL1 0.1137 25 F 6.4860 -2.7460 1.3210 F 1 UNL1 -0.2443 26 F 10.0950 -0.5780 0.5260 F 1 UNL1 -0.2443 27 H -2.6810 2.2730 -0.7920 H 1 UNL1 0.0610 28 H -2.5870 2.2630 0.9850 H 1 UNL1 0.0610 29 H -4.9540 0.6860 2.3810 H 1 UNL1 0.2220 30 H -7.5600 -1.8220 1.7580 H 1 UNL1 0.2220 31 H -0.6310 0.5560 -0.7100 H 1 UNL1 0.0594 32 H -7.4870 -3.6130 -0.8410 H 1 UNL1 0.2220 33 H -0.9420 2.5990 2.6110 H 1 UNL1 0.0274 34 H 0.3500 3.6200 1.9370 H 1 UNL1 0.0274 35 H -1.2610 3.6090 1.1810 H 1 UNL1 0.0274 36 H 1.7380 1.4690 1.8300 H 1 UNL1 0.0313 37 H 1.3840 0.3550 0.4880 H 1 UNL1 0.0313 38 H 1.7880 2.1840 -1.1370 H 1 UNL1 0.0310 39 H 2.1410 3.2980 0.2050 H 1 UNL1 0.0310 40 H 4.1710 1.7880 0.8190 H 1 UNL1 0.0572 41 H 6.0700 1.3020 -2.1920 H 1 UNL1 0.0313 42 H 6.1530 1.5870 -0.4370 H 1 UNL1 0.0313 43 H 3.2880 2.1730 -2.9730 H 1 UNL1 0.0274 44 H 3.8330 0.4860 -3.1250 H 1 UNL1 0.0274 45 H 2.3560 0.8640 -2.2060 H 1 UNL1 0.0274 46 H 5.4090 -0.7420 -0.0240 H 1 UNL1 0.0310 47 H 5.3260 -1.0270 -1.7790 H 1 UNL1 0.0310 48 H 7.8830 -0.6420 -1.9020 H 1 UNL1 0.0573 49 H 9.5050 -2.5260 0.6700 H 1 UNL1 0.0663 50 H 9.6390 -1.8750 -0.9810 H 1 UNL1 0.0663 51 H 7.7310 -1.3850 2.1950 H 1 UNL1 0.0663 52 H 6.2950 -0.7160 1.3840 H 1 UNL1 0.0663 @BOND 1 8 1 2 2 11 1 1 3 1 5 1 4 1 4 1 5 9 2 2 6 6 2 1 7 12 2 1 8 2 11 1 9 3 4 1 10 3 7 1 11 3 27 1 12 3 28 1 13 5 29 1 14 6 30 1 15 7 10 2 16 7 31 1 17 10 13 1 18 10 14 1 19 12 32 1 20 13 33 1 21 13 34 1 22 13 35 1 23 15 14 1 24 14 36 1 25 14 37 1 26 16 15 1 27 15 38 1 28 15 39 1 29 17 16 2 30 16 40 1 31 18 17 1 32 17 19 1 33 20 18 1 34 18 41 1 35 18 42 1 36 19 43 1 37 19 44 1 38 19 45 1 39 20 21 1 40 20 46 1 41 20 47 1 42 22 21 2 43 21 48 1 44 24 22 1 45 22 23 1 46 26 23 1 47 23 49 1 48 23 50 1 49 24 25 1 50 24 51 1 51 24 52 1