@MOLECULE ***** 87 92 0 0 0 SMALL GASTEIGER @ATOM 1 P -3.6070 -3.1020 -1.0900 P.3 1 UNL1 0.4835 2 O -3.8380 -4.5590 -0.9800 O.2 1 UNL1 -0.2269 3 O -3.8710 -2.6290 -2.6060 O.3 1 UNL1 -0.3022 4 O -4.6110 -2.3230 -0.1020 O.3 1 UNL1 -0.2837 5 C -6.0290 -2.4950 -0.1400 C.3 1 UNL1 0.0879 6 C -6.6790 -1.6110 0.9270 C.3 1 UNL1 0.1134 7 O -6.4890 -0.2260 0.5960 O.3 1 UNL1 -0.3455 8 C -8.1980 -1.8690 0.9680 C.3 1 UNL1 0.1136 9 O -8.5910 -2.3380 2.2590 O.3 1 UNL1 -0.3864 10 C -8.8250 -0.4840 0.6790 C.3 1 UNL1 0.1287 11 O -9.9610 -0.2550 1.5160 O.3 1 UNL1 -0.3847 12 C -7.6670 0.4800 1.0430 C.3 1 UNL1 0.1705 13 N -7.8100 1.7510 0.3290 N.ar 1 UNL1 -0.2442 14 C -7.2850 2.0530 -0.8930 C.ar 1 UNL1 0.2506 15 N -7.6080 3.2690 -1.2270 N.ar 1 UNL1 -0.1902 16 C -8.3570 3.8220 -0.2440 C.ar 1 UNL1 0.2900 17 C -8.9720 5.0720 -0.0540 C.ar 1 UNL1 0.1940 18 N -8.8700 6.0640 -1.0140 N.pl3 1 UNL1 -0.3378 19 N -9.6530 5.2790 1.0680 N.ar 1 UNL1 -0.2146 20 C -9.7560 4.3390 1.9890 C.ar 1 UNL1 0.1208 21 N -9.1970 3.1540 1.8550 N.ar 1 UNL1 -0.2119 22 C -8.5010 2.8530 0.7640 C.ar 1 UNL1 0.2176 23 O -2.0860 -2.7680 -0.6810 O.3 1 UNL1 -0.1861 24 N 6.9690 1.6240 -2.1990 N.ar 1 UNL1 -0.1733 25 C 7.1590 2.7210 -2.9270 C.ar 1 UNL1 0.3505 26 O 6.6350 2.7760 -4.0260 O.2 1 UNL1 -0.2446 27 N 7.8910 3.7710 -2.5280 N.ar 1 UNL1 -0.2717 28 C 8.5020 3.7820 -1.3200 C.ar 1 UNL1 0.2817 29 O 9.1670 4.7320 -0.9550 O.2 1 UNL1 -0.2653 30 C 8.3270 2.5880 -0.4640 C.ar 1 UNL1 0.1712 31 N 8.8740 2.4930 0.7210 N.ar 1 UNL1 -0.2368 32 C 8.6960 1.3980 1.4710 C.ar 1 UNL1 0.0886 33 C 9.2940 1.3160 2.7440 C.ar 1 UNL1 -0.0311 34 C 9.1140 0.2030 3.5090 C.ar 1 UNL1 -0.0454 35 C 9.7560 0.1230 4.8700 C.3 1 UNL1 -0.0394 36 C 8.3440 -0.8590 3.0480 C.ar 1 UNL1 -0.0455 37 C 8.1600 -2.0790 3.9140 C.3 1 UNL1 -0.0394 38 C 7.7470 -0.8080 1.8080 C.ar 1 UNL1 -0.0329 39 C 7.9140 0.3170 1.0040 C.ar 1 UNL1 0.0694 40 N 7.3190 0.3730 -0.2380 N.ar 1 UNL1 -0.3195 41 C 7.5040 1.4900 -0.9970 C.ar 1 UNL1 0.1705 42 C 6.5070 -0.7410 -0.7310 C.3 1 UNL1 0.0538 43 C 5.0490 -0.5340 -0.3140 C.3 1 UNL1 0.1014 44 O 4.9660 -0.4780 1.1120 O.3 1 UNL1 -0.3874 45 C 4.2010 -1.6990 -0.8290 C.3 1 UNL1 0.1106 46 O 4.2850 -1.7550 -2.2540 O.3 1 UNL1 -0.3865 47 C 2.7440 -1.4920 -0.4110 C.3 1 UNL1 0.1073 48 O 2.6600 -1.4360 1.0140 O.3 1 UNL1 -0.3868 49 C 1.8950 -2.6560 -0.9260 C.3 1 UNL1 0.0875 50 O 0.5180 -2.4060 -0.6380 O.3 1 UNL1 -0.2837 51 P -0.6610 -3.4260 -1.0400 P.3 1 UNL1 0.4835 52 O -0.5980 -3.7060 -2.4910 O.2 1 UNL1 -0.2269 53 O -0.4840 -4.8010 -0.2200 O.3 1 UNL1 -0.3022 54 H -3.7380 -1.6820 -2.7520 H 1 UNL1 0.2220 55 H -6.4040 -2.2110 -1.1230 H 1 UNL1 0.0592 56 H -6.2740 -3.5390 0.0550 H 1 UNL1 0.0592 57 H -6.2390 -1.8230 1.9020 H 1 UNL1 0.0647 58 H -8.4830 -2.5870 0.1990 H 1 UNL1 0.0647 59 H -9.5380 -2.5160 2.3410 H 1 UNL1 0.2100 60 H -9.0940 -0.3900 -0.3730 H 1 UNL1 0.0665 61 H -10.6790 -0.8900 1.3880 H 1 UNL1 0.2101 62 H -7.6300 0.6460 2.1200 H 1 UNL1 0.0868 63 H -6.6900 1.3820 -1.4940 H 1 UNL1 0.1601 64 H -7.3510 3.7100 -2.0520 H 1 UNL1 0.4546 65 H -8.3700 5.9000 -1.8290 H 1 UNL1 0.1439 66 H -9.2990 6.9220 -0.8720 H 1 UNL1 0.1439 67 H -10.3180 4.5490 2.8860 H 1 UNL1 0.1048 68 H 7.9850 4.5370 -3.1150 H 1 UNL1 0.1735 69 H 9.8940 2.1340 3.1130 H 1 UNL1 0.0642 70 H 9.0740 0.5270 5.6180 H 1 UNL1 0.0278 71 H 9.9780 -0.9180 5.1060 H 1 UNL1 0.0278 72 H 10.6800 0.7010 4.8700 H 1 UNL1 0.0278 73 H 7.2790 -1.9490 4.5430 H 1 UNL1 0.0278 74 H 8.0290 -2.9570 3.2820 H 1 UNL1 0.0278 75 H 9.0390 -2.2130 4.5440 H 1 UNL1 0.0278 76 H 7.1510 -1.6380 1.4590 H 1 UNL1 0.0641 77 H 6.5710 -0.7840 -1.8190 H 1 UNL1 0.0519 78 H 6.8770 -1.6750 -0.3090 H 1 UNL1 0.0519 79 H 4.6800 0.4000 -0.7370 H 1 UNL1 0.0638 80 H 5.2790 -1.2780 1.5560 H 1 UNL1 0.2100 81 H 4.5710 -2.6330 -0.4060 H 1 UNL1 0.0646 82 H 3.9710 -0.9550 -2.6990 H 1 UNL1 0.2100 83 H 2.3740 -0.5580 -0.8340 H 1 UNL1 0.0643 84 H 2.9730 -2.2350 1.4580 H 1 UNL1 0.2100 85 H 2.0290 -2.7540 -2.0040 H 1 UNL1 0.0592 86 H 2.2080 -3.5780 -0.4360 H 1 UNL1 0.0592 87 H -0.5150 -4.6930 0.7400 H 1 UNL1 0.2220 @UNITY_ATOM_ATTR 15 1 charge 1 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 23 1 5 3 54 1 6 4 5 1 7 5 6 1 8 5 55 1 9 5 56 1 10 6 7 1 11 6 8 1 12 6 57 1 13 7 12 1 14 8 9 1 15 8 10 1 16 8 58 1 17 9 59 1 18 10 11 1 19 10 12 1 20 10 60 1 21 11 61 1 22 12 13 1 23 12 62 1 24 13 14 ar 25 13 22 ar 26 14 15 ar 27 14 63 1 28 15 16 ar 29 15 64 1 30 16 17 ar 31 16 22 ar 32 17 18 1 33 17 19 ar 34 18 65 1 35 18 66 1 36 19 20 ar 37 20 21 ar 38 20 67 1 39 21 22 ar 40 23 51 1 41 24 25 ar 42 24 41 ar 43 25 26 2 44 25 27 ar 45 27 28 ar 46 27 68 1 47 28 29 2 48 28 30 ar 49 30 31 ar 50 30 41 1 51 31 32 ar 52 32 33 ar 53 32 39 ar 54 33 34 ar 55 33 69 1 56 34 35 1 57 34 36 ar 58 35 70 1 59 35 71 1 60 35 72 1 61 36 37 1 62 36 38 ar 63 37 73 1 64 37 74 1 65 37 75 1 66 38 39 ar 67 38 76 1 68 39 40 ar 69 40 41 ar 70 40 42 1 71 42 43 1 72 42 77 1 73 42 78 1 74 43 44 1 75 43 45 1 76 43 79 1 77 44 80 1 78 45 46 1 79 45 47 1 80 45 81 1 81 46 82 1 82 47 48 1 83 47 49 1 84 47 83 1 85 48 84 1 86 49 50 1 87 49 85 1 88 49 86 1 89 50 51 1 90 51 52 2 91 51 53 1 92 53 87 1