@MOLECULE D3 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.5670 -0.3260 -6.7630 P.3 1 UNL1 0.4724 2 O -2.2860 -1.3050 -5.9180 O.2 1 UNL1 -0.2275 3 O -2.6060 0.7750 -7.3090 O.3 1 UNL1 -0.3026 4 O -0.8880 -1.0870 -8.0080 O.3 1 UNL1 -0.3026 5 O -0.4250 0.3990 -5.8900 O.3 1 UNL1 -0.2841 6 C 0.4600 -0.6250 -5.4360 C.3 1 UNL1 0.0878 7 C 1.5750 0.0000 -4.5950 C.3 1 UNL1 0.1108 8 O 1.0210 0.6550 -3.4310 O.3 1 UNL1 -0.3484 9 C 2.5060 -1.0920 -4.0250 C.3 1 UNL1 0.0877 10 O 3.6810 -1.2180 -4.8280 O.3 1 UNL1 -0.3890 11 C 2.8690 -0.5810 -2.6120 C.3 1 UNL1 0.0213 12 C 2.1150 0.7620 -2.4950 C.3 1 UNL1 0.1390 13 N 1.6080 0.9450 -1.1320 N.ar 1 UNL1 -0.3098 14 C 2.2600 1.5410 -0.1100 C.ar 1 UNL1 0.0986 15 N 1.4990 1.5200 0.9470 N.ar 1 UNL1 -0.2357 16 C 0.3340 0.9110 0.6440 C.ar 1 UNL1 0.0889 17 C 0.3870 0.5480 -0.6640 C.ar 1 UNL1 0.0344 18 C -0.8010 0.6840 1.5700 C.ar 1 UNL1 0.0036 19 C -0.5620 0.3070 2.8890 C.ar 1 UNL1 -0.0312 20 C -1.6290 0.1010 3.7510 C.ar 1 UNL1 0.0343 21 C -2.9310 0.2610 3.2940 C.ar 1 UNL1 -0.0404 22 C -3.1680 0.6290 1.9830 C.ar 1 UNL1 -0.0594 23 C -2.1120 0.8410 1.1200 C.ar 1 UNL1 -0.0524 24 N -1.3940 -0.2710 5.0780 N.am 1 UNL1 -0.2815 25 C -0.3040 0.1870 5.7240 C.2 1 UNL1 0.2483 26 O 0.4200 1.0040 5.1890 O.2 1 UNL1 -0.2699 27 C 0.0100 -0.3000 7.0830 C.ar 1 UNL1 0.0370 28 C 1.1380 0.1730 7.7550 C.ar 1 UNL1 -0.0496 29 C 1.4250 -0.2870 9.0240 C.ar 1 UNL1 -0.0610 30 C 0.5980 -1.2160 9.6300 C.ar 1 UNL1 -0.0617 31 C -0.5200 -1.6900 8.9690 C.ar 1 UNL1 -0.0610 32 C -0.8230 -1.2330 7.7030 C.ar 1 UNL1 -0.0496 33 H -3.2720 0.3000 -7.8250 H 1 UNL1 0.2220 34 H -0.4310 -0.4140 -8.5320 H 1 UNL1 0.2220 35 H 0.8960 -1.1350 -6.2950 H 1 UNL1 0.0592 36 H -0.0920 -1.3410 -4.8290 H 1 UNL1 0.0592 37 H 2.1470 0.7100 -5.1930 H 1 UNL1 0.0646 38 H 1.9830 -2.0460 -3.9630 H 1 UNL1 0.0621 39 H 4.2360 -1.8900 -4.4090 H 1 UNL1 0.2099 40 H 2.5220 -1.2810 -1.8520 H 1 UNL1 0.0335 41 H 3.9440 -0.4240 -2.5270 H 1 UNL1 0.0335 42 H 2.7700 1.5890 -2.7690 H 1 UNL1 0.0839 43 H 3.2520 1.9660 -0.1610 H 1 UNL1 0.1029 44 H -0.3830 0.0400 -1.2230 H 1 UNL1 0.0832 45 H 0.4500 0.1830 3.2410 H 1 UNL1 0.0643 46 H -3.7610 0.0970 3.9660 H 1 UNL1 0.0636 47 H -4.1820 0.7530 1.6330 H 1 UNL1 0.0618 48 H -2.3000 1.1300 0.0970 H 1 UNL1 0.0624 49 H -2.0150 -0.8600 5.5340 H 1 UNL1 0.1551 50 H 1.7840 0.8970 7.2830 H 1 UNL1 0.0625 51 H 2.2980 0.0780 9.5440 H 1 UNL1 0.0618 52 H 0.8280 -1.5730 10.6230 H 1 UNL1 0.0618 53 H -1.1620 -2.4150 9.4480 H 1 UNL1 0.0618 54 H -1.6970 -1.6040 7.1890 H 1 UNL1 0.0625 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 33 1 6 4 34 1 7 5 6 1 8 6 7 1 9 6 35 1 10 6 36 1 11 7 8 1 12 7 9 1 13 7 37 1 14 8 12 1 15 9 10 1 16 9 11 1 17 9 38 1 18 10 39 1 19 11 12 1 20 11 40 1 21 11 41 1 22 12 13 1 23 12 42 1 24 13 14 ar 25 13 17 ar 26 14 15 ar 27 14 43 1 28 15 16 ar 29 16 17 ar 30 16 18 1 31 17 44 1 32 18 19 ar 33 18 23 ar 34 19 20 ar 35 19 45 1 36 20 21 ar 37 20 24 1 38 21 22 ar 39 21 46 1 40 22 23 ar 41 22 47 1 42 23 48 1 43 24 25 am 44 24 49 1 45 25 26 2 46 25 27 1 47 27 28 ar 48 27 32 ar 49 28 29 ar 50 28 50 1 51 29 30 ar 52 29 51 1 53 30 31 ar 54 30 52 1 55 31 32 ar 56 31 53 1 57 32 54 1