@MOLECULE FLE 125 127 1 0 0 SMALL bcc @ATOM 1 N -0.5710 1.1270 -0.8450 n 1 FLE -0.5510 2 H -0.7630 1.2550 0.1280 hn 1 FLE 0.3447 3 CA -1.5140 1.7490 -1.7600 c3 1 FLE 0.0579 4 HA -1.1720 1.5210 -2.7570 h1 1 FLE 0.0992 5 C -1.5480 3.2830 -1.6080 c 1 FLE 0.6509 6 O -1.8630 3.8090 -0.5360 o 1 FLE -0.6115 7 CB -2.9380 1.1190 -1.6040 c3 1 FLE -0.1010 8 HB -2.8210 0.0230 -1.4480 hc 1 FLE 0.0625 9 H21 -3.3910 1.5250 -0.6720 hc 1 FLE 0.0686 10 CG -3.9310 1.3350 -2.7880 c3 1 FLE -0.0675 11 HG -3.9010 2.4200 -3.0550 hc 1 FLE 0.0470 12 CD1 -3.5410 0.5440 -4.0580 c3 1 FLE -0.0959 13 HD1 -4.3430 0.6040 -4.8240 hc 1 FLE 0.0385 14 H34 -2.6170 0.9680 -4.5030 hc 1 FLE 0.0398 15 H35 -3.3620 -0.5260 -3.8220 hc 1 FLE 0.0391 16 CD2 -5.3880 1.0280 -2.3750 c3 1 FLE -0.0910 17 HD2 -6.0870 1.2780 -3.2010 hc 1 FLE 0.0373 18 H48 -5.5090 -0.0480 -2.1260 hc 1 FLE 0.0368 19 H49 -5.6790 1.6290 -1.4870 hc 1 FLE 0.0382 20 C5 0.4410 0.2330 -1.2740 c 1 FLE 0.7468 21 O1 1.0280 0.4330 -2.3380 o 1 FLE -0.5915 22 O2 0.7750 -0.8920 -0.5900 os 1 FLE -0.4467 23 C6 0.1560 -1.4050 0.5550 c3 1 FLE 0.1650 24 C7 1.1840 -1.5610 1.7040 c3 1 FLE 0.0185 25 C8 0.5800 -2.2940 2.8880 ca 1 FLE -0.0848 26 C9 2.3110 -2.5090 1.3640 ca 1 FLE -0.0897 27 C10 2.2980 -3.6500 2.2610 cp 1 FLE -0.0343 28 C11 1.1990 -3.4490 3.1820 cp 1 FLE -0.0413 29 C12 -0.5630 -1.8530 3.6980 ca 1 FLE -0.1071 30 C13 -0.9700 -2.6220 4.7280 ca 1 FLE -0.1276 31 C14 -0.2780 -3.8890 5.0420 ca 1 FLE -0.1300 32 C15 0.7700 -4.2960 4.3000 ca 1 FLE -0.1050 33 C16 3.2010 -4.6400 2.1730 ca 1 FLE -0.1052 34 C17 4.2290 -4.5410 1.1210 ca 1 FLE -0.1277 35 C18 4.2570 -3.4780 0.2890 ca 1 FLE -0.1263 36 C19 3.2560 -2.4010 0.4130 ca 1 FLE -0.1128 37 N1 -1.2270 4.0310 -2.7020 n 1 FLE -0.5590 38 H1 -0.9180 3.5580 -3.5320 hn 1 FLE 0.3322 39 C1 -1.3230 5.4910 -2.8040 c3 1 FLE 0.0442 40 H17 -1.9630 5.8130 -1.9920 h1 1 FLE 0.1013 41 C20 -1.9960 5.9300 -4.1230 c 1 FLE 0.6433 42 O3 -1.6610 5.4460 -5.2100 o 1 FLE -0.6148 43 C24 0.0680 6.1870 -2.6090 c3 1 FLE -0.0935 44 H22 0.5370 5.7530 -1.6970 hc 1 FLE 0.0620 45 H23 0.7160 5.9050 -3.4680 hc 1 FLE 0.0677 46 C28 0.0750 7.7430 -2.4590 c3 1 FLE -0.0682 47 H30 -0.4510 8.1660 -3.3500 hc 1 FLE 0.0480 48 C32 -0.6790 8.2530 -1.2080 c3 1 FLE -0.0953 49 H36 -0.6400 9.3620 -1.1570 hc 1 FLE 0.0386 50 H37 -1.7480 7.9570 -1.2350 hc 1 FLE 0.0381 51 H38 -0.2260 7.8440 -0.2790 hc 1 FLE 0.0380 52 C36 1.5110 8.3100 -2.4950 c3 1 FLE -0.0910 53 H50 1.4900 9.4210 -2.4790 hc 1 FLE 0.0372 54 H51 2.0960 7.9610 -1.6170 hc 1 FLE 0.0364 55 H52 2.0390 7.9920 -3.4200 hc 1 FLE 0.0387 56 N2 -2.9780 6.8690 -4.0150 n 1 FLE -0.5596 57 H2 -3.1760 7.2530 -3.1190 hn 1 FLE 0.3318 58 C2 -3.8010 7.4420 -5.0810 c3 1 FLE 0.0431 59 H18 -3.4200 7.0840 -6.0290 h1 1 FLE 0.1016 60 C21 -3.7230 8.9840 -5.0710 c 1 FLE 0.6451 61 O4 -3.8820 9.6110 -4.0180 o 1 FLE -0.6155 62 C25 -5.2940 6.9860 -4.9040 c3 1 FLE -0.0936 63 H24 -5.3030 5.8910 -4.7120 hc 1 FLE 0.0599 64 H25 -5.6880 7.4680 -3.9810 hc 1 FLE 0.0680 65 C29 -6.2840 7.2790 -6.0740 c3 1 FLE -0.0683 66 H31 -6.1710 8.3550 -6.3520 hc 1 FLE 0.0491 67 C33 -5.9910 6.4480 -7.3380 c3 1 FLE -0.0950 68 H39 -6.7210 6.6730 -8.1430 hc 1 FLE 0.0390 69 H40 -4.9760 6.6730 -7.7290 hc 1 FLE 0.0386 70 H41 -6.0520 5.3620 -7.1170 hc 1 FLE 0.0363 71 C37 -7.7550 7.0870 -5.6400 c3 1 FLE -0.0907 72 H53 -8.4430 7.3480 -6.4730 hc 1 FLE 0.0370 73 H54 -7.9450 6.0310 -5.3510 hc 1 FLE 0.0355 74 H55 -7.9990 7.7390 -4.7750 hc 1 FLE 0.0385 75 N3 -3.4920 9.6250 -6.2530 n 1 FLE -0.5591 76 H3 -3.2850 9.0820 -7.0710 hn 1 FLE 0.3336 77 C3 -3.5630 11.0800 -6.4460 c3 1 FLE 0.0443 78 H19 -4.2090 11.4620 -5.6650 h1 1 FLE 0.1014 79 C22 -4.2050 11.4610 -7.7960 c 1 FLE 0.6459 80 O5 -3.8260 10.9420 -8.8500 o 1 FLE -0.6068 81 C26 -2.1650 11.7710 -6.2760 c3 1 FLE -0.0943 82 H26 -1.7170 11.4000 -5.3270 hc 1 FLE 0.0621 83 H27 -1.5080 11.4190 -7.1010 hc 1 FLE 0.0659 84 C30 -2.1370 13.3340 -6.2430 c3 1 FLE -0.0694 85 H32 -2.6700 13.7000 -7.1550 hc 1 FLE 0.0498 86 C34 -2.8710 13.9450 -5.0250 c3 1 FLE -0.0952 87 H42 -2.8090 15.0550 -5.0540 hc 1 FLE 0.0398 88 H43 -3.9460 13.6720 -5.0290 hc 1 FLE 0.0380 89 H44 -2.4200 13.5940 -4.0730 hc 1 FLE 0.0365 90 C38 -0.6960 13.8820 -6.3420 c3 1 FLE -0.0906 91 H56 -0.7080 14.9920 -6.4000 hc 1 FLE 0.0393 92 H57 -0.0970 13.5850 -5.4550 hc 1 FLE 0.0350 93 H58 -0.1920 13.4990 -7.2550 hc 1 FLE 0.0384 94 N4 -5.1940 12.3990 -7.7630 n 1 FLE -0.5632 95 H4 -5.4600 12.7730 -6.8800 hn 1 FLE 0.3293 96 C4 -5.8180 13.0840 -8.9000 c3 1 FLE 0.0649 97 H20 -5.4860 12.5870 -9.8020 h1 1 FLE 0.1256 98 C23 -5.3440 14.5430 -8.9960 c 1 FLE 0.6138 99 O6 -5.0450 15.1960 -7.9870 o 1 FLE -0.5525 100 C27 -7.3850 13.0030 -8.8250 c3 1 FLE -0.0900 101 H28 -7.6620 11.9300 -8.7380 hc 1 FLE 0.0659 102 H29 -7.7030 13.4860 -7.8750 hc 1 FLE 0.0559 103 C31 -8.2460 13.6240 -9.9780 c3 1 FLE -0.0739 104 H33 -8.1310 14.7330 -9.9060 hc 1 FLE 0.0621 105 C35 -7.8360 13.2230 -11.4140 c3 1 FLE -0.0929 106 H45 -8.3030 13.9120 -12.1510 hc 1 FLE 0.0387 107 H46 -6.7400 13.2750 -11.5610 hc 1 FLE 0.0416 108 H47 -8.1720 12.1920 -11.6490 hc 1 FLE 0.0344 109 C39 -9.7510 13.3320 -9.7700 c3 1 FLE -0.0912 110 H59 -10.3580 13.8360 -10.5530 hc 1 FLE 0.0393 111 H60 -9.9510 12.2400 -9.8300 hc 1 FLE 0.0352 112 H61 -10.0960 13.6990 -8.7800 hc 1 FLE 0.0357 113 O7 -5.5020 15.2110 -10.1640 oh 1 FLE -0.5979 114 H5 -5.3090 16.1300 -10.2350 ho 1 FLE 0.4452 115 H6 -0.2590 -2.3840 0.3130 h1 1 FLE 0.0691 116 H7 -0.6550 -0.7560 0.8850 h1 1 FLE 0.0653 117 H8 1.5750 -0.5910 2.0110 hc 1 FLE 0.0946 118 H9 -1.0560 -0.9530 3.4780 ha 1 FLE 0.1431 119 H10 -1.7860 -2.3170 5.3150 ha 1 FLE 0.1321 120 H11 -0.6050 -4.4760 5.8490 ha 1 FLE 0.1319 121 H12 1.2670 -5.1940 4.5180 ha 1 FLE 0.1355 122 H13 3.1820 -5.4550 2.8360 ha 1 FLE 0.1367 123 H14 4.9480 -5.3000 1.0220 ha 1 FLE 0.1329 124 H15 4.9960 -3.4180 -0.4540 ha 1 FLE 0.1334 125 H16 3.2840 -1.5710 -0.2300 ha 1 FLE 0.1372 @BOND 1 1 2 1 2 1 3 1 3 1 20 am 4 3 4 1 5 3 5 1 6 3 7 1 7 5 6 2 8 5 37 am 9 7 8 1 10 7 9 1 11 7 10 1 12 10 11 1 13 10 12 1 14 10 16 1 15 12 13 1 16 12 14 1 17 12 15 1 18 16 17 1 19 16 18 1 20 16 19 1 21 20 21 2 22 20 22 1 23 22 23 1 24 23 24 1 25 23 115 1 26 23 116 1 27 24 25 1 28 24 26 1 29 24 117 1 30 25 28 ar 31 25 29 ar 32 26 27 ar 33 26 36 ar 34 27 28 1 35 27 33 ar 36 28 32 ar 37 29 30 ar 38 29 118 1 39 30 31 ar 40 30 119 1 41 31 32 ar 42 31 120 1 43 32 121 1 44 33 34 ar 45 33 122 1 46 34 35 ar 47 34 123 1 48 35 36 ar 49 35 124 1 50 36 125 1 51 37 38 1 52 37 39 1 53 39 40 1 54 39 41 1 55 39 43 1 56 41 42 2 57 41 56 am 58 43 44 1 59 43 45 1 60 43 46 1 61 46 47 1 62 46 48 1 63 46 52 1 64 48 49 1 65 48 50 1 66 48 51 1 67 52 53 1 68 52 54 1 69 52 55 1 70 56 57 1 71 56 58 1 72 58 59 1 73 58 60 1 74 58 62 1 75 60 61 2 76 60 75 am 77 62 63 1 78 62 64 1 79 62 65 1 80 65 66 1 81 65 67 1 82 65 71 1 83 67 68 1 84 67 69 1 85 67 70 1 86 71 72 1 87 71 73 1 88 71 74 1 89 75 76 1 90 75 77 1 91 77 78 1 92 77 79 1 93 77 81 1 94 79 80 2 95 79 94 am 96 81 82 1 97 81 83 1 98 81 84 1 99 84 85 1 100 84 86 1 101 84 90 1 102 86 87 1 103 86 88 1 104 86 89 1 105 90 91 1 106 90 92 1 107 90 93 1 108 94 95 1 109 94 96 1 110 96 97 1 111 96 98 1 112 96 100 1 113 98 99 2 114 98 113 1 115 100 101 1 116 100 102 1 117 100 103 1 118 103 104 1 119 103 105 1 120 103 109 1 121 105 106 1 122 105 107 1 123 105 108 1 124 109 110 1 125 109 111 1 126 109 112 1 127 113 114 1 @SUBSTRUCTURE 1 FLE 1 TEMP 0 **** **** 0 ROOT