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@<TRIPOS>MOLECULE |
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1a2c_ligand |
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92 94 1 0 0 |
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SMALL |
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GAST_HUCK |
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@<TRIPOS>ATOM |
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1 O4 16.1150 -18.1270 21.9550 O.2 1 34H -0.3939 |
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2 OH3 13.0940 -17.6970 23.8350 O.3 1 34H -0.3695 |
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3 OH4 15.4060 -20.9170 28.1120 O.3 1 34H -0.3376 |
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4 C22 15.2360 -17.7810 22.7540 C.2 1 34H 0.2090 |
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5 C23 13.8180 -18.3070 22.7360 C.3 1 34H 0.1516 |
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6 C24 13.7910 -19.8430 22.8730 C.3 1 34H 0.0193 |
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7 C25 14.2690 -20.3830 24.1940 C.ar 1 34H -0.0490 |
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8 C26 13.3540 -20.7060 25.1210 C.ar 1 34H -0.0685 |
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9 C27 13.7420 -20.8120 26.4210 C.ar 1 34H -0.0398 |
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10 C28 15.0680 -20.7230 26.7550 C.ar 1 34H 0.0805 |
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11 C29 15.9950 -20.5080 25.8180 C.ar 1 34H -0.0398 |
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12 C30 15.6020 -20.3590 24.5100 C.ar 1 34H -0.0685 |
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13 N 15.4220 -16.8730 23.7010 N.am 1 LEU -0.2634 |
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14 CA 16.5660 -16.0380 24.0450 C.3 1 LEU 0.1314 |
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15 C 16.4450 -14.9470 23.0150 C.2 1 LEU 0.2067 |
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16 O 15.4510 -14.2040 23.1150 O.2 1 LEU -0.3942 |
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17 CB 17.7670 -16.9500 24.2180 C.3 1 LEU -0.0101 |
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18 CG 17.6580 -17.6860 25.5470 C.3 1 LEU -0.0425 |
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19 CD1 18.5880 -17.0490 26.5540 C.3 1 LEU -0.0625 |
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20 CD2 16.2430 -17.5850 26.1220 C.3 1 LEU -0.0625 |
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21 O2 15.5220 -13.9470 19.7680 O.2 1 PRJ -0.3945 |
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22 OH2 20.4090 -17.4610 20.1070 O.3 1 PRJ -0.3917 |
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23 N5 17.2620 -14.7610 21.9760 N.am 1 PRJ -0.2464 |
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24 C7 16.0070 -13.1080 20.5290 C.2 1 PRJ 0.2022 |
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25 C8 17.1510 -13.5110 21.3110 C.3 1 PRJ 0.1342 |
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26 C9 18.5360 -13.2750 20.6590 C.3 1 PRJ -0.0073 |
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27 C10 19.5390 -14.1750 21.3630 C.3 1 PRJ -0.0132 |
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28 C11 20.8410 -14.3950 20.6040 C.3 1 PRJ -0.0456 |
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29 C12 20.6070 -15.1310 19.2150 C.3 1 PRJ -0.0265 |
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30 C13 19.7300 -16.3680 19.4980 C.3 1 PRJ 0.0574 |
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31 C14 18.3280 -16.0470 20.1460 C.3 1 PRJ -0.0031 |
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32 C15 18.5180 -15.3340 21.5870 C.3 1 PRJ 0.0532 |
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33 OH1 15.7610 -11.0520 17.9370 O.3 1 OAR -0.3927 |
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34 N1 15.4610 -11.8910 20.5710 N.am 1 OAR -0.2798 |
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35 N2 11.4980 -12.1600 23.6800 N.pl3 1 OAR -0.2723 |
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36 N3 10.1570 -12.8340 25.4680 N.pl3 1 OAR -0.2849 |
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37 N4 10.3670 -10.5480 25.0080 N.pl3 1 OAR -0.2849 |
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38 C1 14.2540 -11.6070 19.9070 C.3 1 OAR 0.0652 |
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39 C2 13.2090 -10.8090 20.7390 C.3 1 OAR -0.0246 |
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40 C3 13.1740 -11.7830 21.9080 C.3 1 OAR -0.0176 |
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41 C4 12.2180 -11.1000 22.9290 C.3 1 OAR 0.0626 |
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42 C5 10.6740 -11.8330 24.7200 C.cat 1 OAR 0.2882 |
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43 C6 14.5510 -10.6980 18.7130 C.3 1 OAR 0.0671 |
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44 H1 13.0939 -16.7531 23.7275 H 1 34H 0.2135 |
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45 H2 16.3461 -20.8317 28.2183 H 1 34H 0.2458 |
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46 H3 13.3413 -18.0276 21.7848 H 1 34H 0.0858 |
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47 H4 14.4295 -20.2652 22.0831 H 1 34H 0.0455 |
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48 H5 12.7540 -20.1785 22.7248 H 1 34H 0.0455 |
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49 H6 12.3219 -20.8798 24.8386 H 1 34H 0.0530 |
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50 H7 12.9994 -20.9674 27.1952 H 1 34H 0.0525 |
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51 H8 17.0439 -20.4518 26.0860 H 1 34H 0.0525 |
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52 H9 16.3435 -20.2230 23.7311 H 1 34H 0.0530 |
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53 H10 14.6269 -16.7344 24.2915 H 1 LEU 0.1883 |
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54 H11 16.4134 -15.5643 25.0259 H 1 LEU 0.0800 |
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55 H12 18.6884 -16.3493 24.2060 H 1 LEU 0.0315 |
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56 H13 17.7945 -17.6801 23.3957 H 1 LEU 0.0315 |
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57 H14 17.9256 -18.7427 25.3999 H 1 LEU 0.0298 |
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58 H15 18.5090 -17.5808 27.5137 H 1 LEU 0.0232 |
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59 H16 18.3088 -15.9944 26.6952 H 1 LEU 0.0232 |
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60 H17 19.6229 -17.1083 26.1861 H 1 LEU 0.0232 |
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61 H18 15.5285 -18.0384 25.4192 H 1 LEU 0.0232 |
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62 H19 15.9845 -16.5270 26.2761 H 1 LEU 0.0232 |
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63 H20 16.1992 -18.1171 27.0837 H 1 LEU 0.0232 |
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64 H21 19.7977 -18.1751 20.2445 H 1 PRJ 0.2098 |
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65 H22 17.1053 -12.7903 22.1408 H 1 PRJ 0.0802 |
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66 H23 18.8308 -12.2218 20.7769 H 1 PRJ 0.0316 |
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67 H24 18.4939 -13.5265 19.5890 H 1 PRJ 0.0316 |
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68 H25 19.8306 -13.7522 22.3357 H 1 PRJ 0.0325 |
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69 H26 21.5123 -15.0093 21.2220 H 1 PRJ 0.0269 |
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70 H27 21.3096 -13.4183 20.4132 H 1 PRJ 0.0269 |
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71 H28 21.5709 -15.4423 18.7860 H 1 PRJ 0.0290 |
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72 H29 20.0936 -14.4574 18.5130 H 1 PRJ 0.0290 |
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73 H30 19.4774 -16.7420 18.4949 H 1 PRJ 0.0594 |
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74 H31 17.7670 -16.9840 20.2772 H 1 PRJ 0.0313 |
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75 H32 17.7674 -15.3741 19.4805 H 1 PRJ 0.0313 |
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76 H33 18.8775 -16.0463 22.3442 H 1 PRJ 0.0564 |
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77 H34 16.5223 -11.0123 18.5039 H 1 OAR 0.2095 |
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78 H35 15.9194 -11.1661 21.0851 H 1 OAR 0.1855 |
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79 H36 11.6205 -13.1478 23.4153 H 1 OAR 0.2642 |
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80 H37 9.5329 -12.6170 26.2581 H 1 OAR 0.2615 |
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81 H38 10.3873 -13.8134 25.2476 H 1 OAR 0.2615 |
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82 H39 10.7601 -9.7846 24.4391 H 1 OAR 0.2615 |
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83 H40 9.7401 -10.3325 25.7963 H 1 OAR 0.2615 |
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84 H41 13.8079 -12.5555 19.5733 H 1 OAR 0.0579 |
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85 H42 12.2380 -10.7184 20.2302 H 1 OAR 0.0289 |
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86 H43 13.5666 -9.8095 21.0272 H 1 OAR 0.0289 |
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87 H44 14.1776 -11.9154 22.3384 H 1 OAR 0.0300 |
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88 H45 12.7783 -12.7598 21.5930 H 1 OAR 0.0300 |
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89 H46 11.4944 -10.4671 22.3943 H 1 OAR 0.0689 |
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90 H47 12.8009 -10.4812 23.6270 H 1 OAR 0.0689 |
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91 H48 13.6873 -10.7364 18.0330 H 1 OAR 0.0580 |
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92 H49 14.6761 -9.6720 19.0893 H 1 OAR 0.0580 |
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@<TRIPOS>BOND |
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1 4 1 2 |
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2 4 5 1 |
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3 5 2 1 |
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4 5 6 1 |
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5 6 7 1 |
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6 7 12 ar |
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7 7 8 ar |
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8 8 9 ar |
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9 9 10 ar |
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10 10 3 1 |
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11 11 10 ar |
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12 12 11 ar |
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13 15 14 1 |
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14 14 17 1 |
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15 14 13 1 |
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16 17 18 1 |
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17 18 20 1 |
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18 18 19 1 |
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19 15 16 2 |
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20 24 21 2 |
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21 25 24 1 |
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22 23 25 1 |
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23 25 26 1 |
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24 27 26 1 |
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25 32 27 1 |
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26 27 28 1 |
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27 28 29 1 |
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28 30 29 1 |
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29 30 22 1 |
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30 31 30 1 |
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31 32 31 1 |
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32 23 32 1 |
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33 43 33 1 |
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34 38 43 1 |
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35 38 39 1 |
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36 34 38 1 |
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37 39 40 1 |
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38 40 41 1 |
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39 41 35 1 |
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40 35 42 ar |
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41 42 36 ar |
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42 42 37 ar |
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43 13 4 am |
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44 24 34 am |
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45 23 15 am |
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46 2 44 1 |
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47 3 45 1 |
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48 5 46 1 |
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49 6 47 1 |
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50 6 48 1 |
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51 8 49 1 |
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52 9 50 1 |
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53 11 51 1 |
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54 12 52 1 |
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55 13 53 1 |
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56 14 54 1 |
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57 17 55 1 |
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58 17 56 1 |
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59 18 57 1 |
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60 19 58 1 |
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61 19 59 1 |
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62 19 60 1 |
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63 20 61 1 |
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64 20 62 1 |
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65 20 63 1 |
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66 22 64 1 |
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67 25 65 1 |
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68 26 66 1 |
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69 26 67 1 |
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70 27 68 1 |
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71 28 69 1 |
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72 28 70 1 |
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73 29 71 1 |
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74 29 72 1 |
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75 30 73 1 |
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76 31 74 1 |
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77 31 75 1 |
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78 32 76 1 |
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79 33 77 1 |
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80 34 78 1 |
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81 35 79 1 |
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82 36 80 1 |
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83 36 81 1 |
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84 37 82 1 |
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85 37 83 1 |
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86 38 84 1 |
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87 39 85 1 |
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88 39 86 1 |
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89 40 87 1 |
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90 40 88 1 |
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91 41 89 1 |
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92 41 90 1 |
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93 43 91 1 |
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94 43 92 1 |
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@<TRIPOS>SUBSTRUCTURE |
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1 34H 1 |
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