@MOLECULE BPH 141 146 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3620 2.7550 -2.8850 O.2 1 UNL1 -0.2497 2 C -2.9810 3.4740 -1.9920 C.2 1 UNL1 0.3221 3 O -2.2300 4.5510 -2.2730 O.3 1 UNL1 -0.4672 4 C -1.9160 4.7900 -3.6700 C.3 1 UNL1 0.0817 5 C -3.3530 3.1660 -0.5640 C.3 1 UNL1 0.1475 6 C -4.1980 1.9210 -0.5020 C.2 1 UNL1 0.0194 7 C -5.4420 2.2580 0.0400 C.ar 1 UNL1 0.0567 8 C -5.5010 3.6320 0.3480 C.ar 1 UNL1 0.0470 9 C -4.2250 4.2670 0.0010 C.2 1 UNL1 0.1836 10 O -3.9290 5.4360 0.1380 O.2 1 UNL1 -0.2907 11 C -6.7720 3.8850 0.8760 C.ar 1 UNL1 -0.0146 12 C -7.2900 5.2200 1.3480 C.3 1 UNL1 -0.0370 13 C -7.4720 2.6810 0.8870 C.ar 1 UNL1 0.0450 14 N -6.6530 1.6940 0.3800 N.ar 1 UNL1 -0.3540 15 C -8.7850 2.4910 1.3310 C.2 1 UNL1 -0.0165 16 C -9.3650 1.2370 1.2910 C.2 1 UNL1 0.0472 17 C -10.7810 0.9500 1.7480 C.3 1 UNL1 0.0091 18 C -10.9450 1.2660 3.2360 C.3 1 UNL1 -0.0470 19 C -12.4060 1.0690 3.6410 C.3 1 UNL1 -0.0647 20 C -10.9310 -0.5600 1.4930 C.3 1 UNL1 0.0068 21 C -12.0350 -0.8300 0.4680 C.3 1 UNL1 -0.0564 22 C -9.5680 -0.9530 0.9320 C.2 1 UNL1 0.0470 23 N -8.8100 0.1170 0.8690 N.2 1 UNL1 -0.2558 24 C -9.2740 -2.2530 0.5850 C.2 1 UNL1 -0.0161 25 C -8.0840 -2.7340 0.0600 C.ar 1 UNL1 0.0522 26 C -7.8990 -4.1160 -0.2460 C.ar 1 UNL1 0.0453 27 C -8.8790 -5.1870 -0.0510 C.2 1 UNL1 0.1624 28 C -9.7740 -5.6060 -1.1900 C.3 1 UNL1 -0.0013 29 O -8.9710 -5.7370 1.0260 O.2 1 UNL1 -0.2923 30 C -6.6160 -4.2560 -0.7620 C.ar 1 UNL1 -0.0147 31 C -5.9800 -5.5410 -1.2280 C.3 1 UNL1 -0.0370 32 C -6.0220 -2.9900 -0.7720 C.ar 1 UNL1 0.0450 33 N -6.9240 -2.0830 -0.2640 N.ar 1 UNL1 -0.3542 34 C -4.7220 -2.7720 -1.2440 C.2 1 UNL1 -0.0165 35 C -4.1100 -1.5400 -1.2430 C.2 1 UNL1 0.0470 36 C -2.7040 -1.2790 -1.7530 C.3 1 UNL1 0.0068 37 C -2.6020 -1.5960 -3.2460 C.3 1 UNL1 -0.0564 38 C -2.5180 0.2320 -1.5020 C.3 1 UNL1 0.0102 39 C -3.8420 0.6450 -0.9020 C.2 1 UNL1 0.0516 40 N -4.6290 -0.4090 -0.8110 N.2 1 UNL1 -0.2555 41 C -1.3760 0.4800 -0.5140 C.3 1 UNL1 -0.0341 42 C -0.0560 0.0180 -1.1330 C.3 1 UNL1 0.0456 43 C 1.0530 0.1720 -0.1250 C.2 1 UNL1 0.3074 44 O 0.8130 0.6080 0.9760 O.2 1 UNL1 -0.2508 45 O 2.3090 -0.1740 -0.4500 O.3 1 UNL1 -0.4605 46 C 3.3260 0.0020 0.5710 C.3 1 UNL1 0.1109 47 C 4.6630 -0.4360 0.0290 C.2 1 UNL1 -0.0480 48 C 5.4380 -1.2110 0.7460 C.2 1 UNL1 -0.0734 49 C 5.0550 -1.5590 2.1610 C.3 1 UNL1 -0.0437 50 C 6.7150 -1.7530 0.1560 C.3 1 UNL1 -0.0319 51 C 7.8820 -0.8420 0.5410 C.3 1 UNL1 -0.0491 52 C 9.1780 -1.3930 -0.0580 C.3 1 UNL1 -0.0502 53 C 10.3450 -0.4820 0.3270 C.3 1 UNL1 -0.0439 54 C 10.1540 0.8920 -0.3170 C.3 1 UNL1 -0.0624 55 C 11.6560 -1.0980 -0.1650 C.3 1 UNL1 -0.0505 56 C 12.8330 -0.2530 0.3270 C.3 1 UNL1 -0.0526 57 C 14.1440 -0.8690 -0.1650 C.3 1 UNL1 -0.0505 58 C 15.3210 -0.0240 0.3270 C.3 1 UNL1 -0.0439 59 C 15.2580 1.3620 -0.3170 C.3 1 UNL1 -0.0624 60 C 16.6350 -0.7060 -0.0580 C.3 1 UNL1 -0.0505 61 C 17.8090 0.0720 0.5400 C.3 1 UNL1 -0.0526 62 C 19.1230 -0.6100 0.1550 C.3 1 UNL1 -0.0507 63 C 20.2960 0.1690 0.7540 C.3 1 UNL1 -0.0467 64 C 20.2330 0.0920 2.2800 C.3 1 UNL1 -0.0627 65 C 21.6130 -0.4400 0.2670 C.3 1 UNL1 -0.0627 66 H -1.3060 5.6890 -3.7570 H 1 UNL1 0.0661 67 H -1.3660 3.9380 -4.0690 H 1 UNL1 0.0661 68 H -2.8400 4.9220 -4.2330 H 1 UNL1 0.0661 69 H -2.4550 3.0450 0.0420 H 1 UNL1 0.0546 70 H -7.7680 5.7380 0.5170 H 1 UNL1 0.0278 71 H -8.0160 5.0660 2.1470 H 1 UNL1 0.0278 72 H -6.4600 5.8200 1.7210 H 1 UNL1 0.0278 73 H -6.8890 0.7580 0.2800 H 1 UNL1 0.1659 74 H -9.3550 3.3290 1.7100 H 1 UNL1 0.0656 75 H -11.5000 1.5140 1.1530 H 1 UNL1 0.0370 76 H -10.3120 0.5990 3.8210 H 1 UNL1 0.0269 77 H -10.6520 2.3000 3.4210 H 1 UNL1 0.0269 78 H -13.0470 1.6680 2.9940 H 1 UNL1 0.0230 79 H -12.6720 0.0170 3.5430 H 1 UNL1 0.0230 80 H -12.5420 1.3830 4.6770 H 1 UNL1 0.0230 81 H -11.1320 -1.0900 2.4240 H 1 UNL1 0.0368 82 H -11.7860 -0.3370 -0.4720 H 1 UNL1 0.0236 83 H -12.1230 -1.9040 0.3030 H 1 UNL1 0.0236 84 H -12.9810 -0.4410 0.8440 H 1 UNL1 0.0236 85 H -10.0760 -2.9900 0.7430 H 1 UNL1 0.0656 86 H -9.2540 -6.3370 -1.8100 H 1 UNL1 0.0309 87 H -10.6850 -6.0510 -0.7910 H 1 UNL1 0.0309 88 H -10.0280 -4.7340 -1.7920 H 1 UNL1 0.0309 89 H -6.1900 -5.6870 -2.2870 H 1 UNL1 0.0278 90 H -4.9020 -5.4890 -1.0750 H 1 UNL1 0.0278 91 H -6.3880 -6.3760 -0.6580 H 1 UNL1 0.0278 92 H -6.7630 -1.1330 -0.1540 H 1 UNL1 0.1659 93 H -4.1680 -3.6260 -1.6330 H 1 UNL1 0.0656 94 H -1.9740 -1.8570 -1.1860 H 1 UNL1 0.0368 95 H -3.3170 -0.9860 -3.7970 H 1 UNL1 0.0236 96 H -1.5930 -1.3780 -3.5960 H 1 UNL1 0.0236 97 H -2.8220 -2.6510 -3.4090 H 1 UNL1 0.0236 98 H -2.3370 0.7600 -2.4390 H 1 UNL1 0.0370 99 H -1.3170 1.5450 -0.2860 H 1 UNL1 0.0277 100 H -1.5620 -0.0780 0.4040 H 1 UNL1 0.0277 101 H -0.1390 -1.0290 -1.4250 H 1 UNL1 0.0378 102 H 0.1650 0.6230 -2.0120 H 1 UNL1 0.0378 103 H 3.3770 1.0530 0.8560 H 1 UNL1 0.0743 104 H 3.0730 -0.6000 1.4440 H 1 UNL1 0.0743 105 H 4.9810 -0.1120 -0.9510 H 1 UNL1 0.0605 106 H 4.3800 -2.4150 2.1540 H 1 UNL1 0.0274 107 H 5.9510 -1.8070 2.7300 H 1 UNL1 0.0274 108 H 4.5560 -0.7070 2.6220 H 1 UNL1 0.0274 109 H 6.8950 -2.7570 0.5410 H 1 UNL1 0.0310 110 H 6.6260 -1.7910 -0.9300 H 1 UNL1 0.0310 111 H 7.7020 0.1620 0.1560 H 1 UNL1 0.0268 112 H 7.9710 -0.8050 1.6270 H 1 UNL1 0.0268 113 H 9.3580 -2.3970 0.3270 H 1 UNL1 0.0268 114 H 9.0890 -1.4310 -1.1430 H 1 UNL1 0.0268 115 H 10.3790 -0.3740 1.4110 H 1 UNL1 0.0298 116 H 10.1200 0.7840 -1.4010 H 1 UNL1 0.0232 117 H 9.2200 1.3310 0.0340 H 1 UNL1 0.0232 118 H 10.9860 1.5410 -0.0420 H 1 UNL1 0.0232 119 H 11.7500 -2.1120 0.2240 H 1 UNL1 0.0268 120 H 11.6590 -1.1250 -1.2550 H 1 UNL1 0.0268 121 H 12.7400 0.7610 -0.0610 H 1 UNL1 0.0265 122 H 12.8310 -0.2260 1.4170 H 1 UNL1 0.0265 123 H 14.2380 -1.8830 0.2230 H 1 UNL1 0.0268 124 H 14.1470 -0.8960 -1.2550 H 1 UNL1 0.0268 125 H 15.2680 0.0770 1.4110 H 1 UNL1 0.0298 126 H 15.3110 1.2620 -1.4010 H 1 UNL1 0.0232 127 H 14.3220 1.8490 -0.0430 H 1 UNL1 0.0232 128 H 16.0960 1.9650 0.0330 H 1 UNL1 0.0232 129 H 16.6420 -1.7260 0.3260 H 1 UNL1 0.0268 130 H 16.7290 -0.7270 -1.1440 H 1 UNL1 0.0268 131 H 17.8020 1.0920 0.1560 H 1 UNL1 0.0265 132 H 17.7150 0.0930 1.6260 H 1 UNL1 0.0265 133 H 19.1290 -1.6300 0.5400 H 1 UNL1 0.0268 134 H 19.2170 -0.6300 -0.9310 H 1 UNL1 0.0268 135 H 20.2390 1.2110 0.4390 H 1 UNL1 0.0295 136 H 19.2950 0.5250 2.6270 H 1 UNL1 0.0232 137 H 20.2900 -0.9500 2.5950 H 1 UNL1 0.0232 138 H 21.0690 0.6460 2.7070 H 1 UNL1 0.0232 139 H 21.6580 -0.3850 -0.8210 H 1 UNL1 0.0232 140 H 22.4490 0.1150 0.6930 H 1 UNL1 0.0232 141 H 21.6700 -1.4820 0.5810 H 1 UNL1 0.0232 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 5 9 1 7 6 7 2 8 6 39 1 9 7 8 ar 10 7 14 ar 11 8 9 1 12 8 11 ar 13 9 10 2 14 11 12 1 15 11 13 ar 16 13 14 ar 17 13 15 2 18 15 16 1 19 16 17 1 20 16 23 2 21 17 18 1 22 17 20 1 23 18 19 1 24 20 21 1 25 20 22 1 26 22 23 1 27 22 24 2 28 24 25 1 29 25 26 ar 30 25 33 ar 31 26 27 1 32 26 30 ar 33 27 28 1 34 27 29 2 35 30 31 1 36 30 32 ar 37 32 33 ar 38 32 34 1 39 34 35 2 40 35 36 1 41 35 40 1 42 36 37 1 43 36 38 1 44 38 39 1 45 38 41 1 46 39 40 2 47 41 42 1 48 42 43 1 49 43 44 2 50 43 45 1 51 45 46 1 52 46 47 1 53 47 48 2 54 48 49 1 55 48 50 1 56 50 51 1 57 51 52 1 58 52 53 1 59 53 54 1 60 53 55 1 61 55 56 1 62 56 57 1 63 57 58 1 64 58 59 1 65 58 60 1 66 60 61 1 67 61 62 1 68 62 63 1 69 63 64 1 70 63 65 1 71 4 66 1 72 4 67 1 73 4 68 1 74 5 69 1 75 12 70 1 76 12 71 1 77 12 72 1 78 14 73 1 79 15 74 1 80 17 75 1 81 18 76 1 82 18 77 1 83 19 78 1 84 19 79 1 85 19 80 1 86 20 81 1 87 21 82 1 88 21 83 1 89 21 84 1 90 24 85 1 91 28 86 1 92 28 87 1 93 28 88 1 94 31 89 1 95 31 90 1 96 31 91 1 97 33 92 1 98 34 93 1 99 36 94 1 100 37 95 1 101 37 96 1 102 37 97 1 103 38 98 1 104 41 99 1 105 41 100 1 106 42 101 1 107 42 102 1 108 46 103 1 109 46 104 1 110 47 105 1 111 49 106 1 112 49 107 1 113 49 108 1 114 50 109 1 115 50 110 1 116 51 111 1 117 51 112 1 118 52 113 1 119 52 114 1 120 53 115 1 121 54 116 1 122 54 117 1 123 54 118 1 124 55 119 1 125 55 120 1 126 56 121 1 127 56 122 1 128 57 123 1 129 57 124 1 130 58 125 1 131 59 126 1 132 59 127 1 133 59 128 1 134 60 129 1 135 60 130 1 136 61 131 1 137 61 132 1 138 62 133 1 139 62 134 1 140 63 135 1 141 64 136 1 142 64 137 1 143 64 138 1 144 65 139 1 145 65 140 1 146 65 141 1