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@<TRIPOS>MOLECULE |
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1a08_ligand |
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80 80 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 C 41.3330 7.6410 24.6710 C.2 1 ACE 0.1753 |
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2 O 41.0370 8.8260 24.9230 O.2 1 ACE -0.3972 |
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3 CH3 41.5940 6.6140 25.7620 C.3 1 ACE 0.0258 |
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4 N 41.6110 7.1210 23.4750 N.am 1 FTY -0.2633 |
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5 CA 41.4640 7.8470 22.2290 C.3 1 FTY 0.1450 |
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6 C 40.2360 7.3890 21.4600 C.2 1 FTY 0.2068 |
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7 O 39.7050 6.2960 21.6760 O.2 1 FTY -0.3941 |
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8 CB 42.7500 7.6550 21.4040 C.3 1 FTY 0.0367 |
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9 CG 43.9840 8.0510 22.2010 C.ar 1 FTY -0.0068 |
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10 CD1 44.7090 7.1450 23.0070 C.ar 1 FTY -0.0280 |
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11 CD2 44.3870 9.3440 22.1140 C.ar 1 FTY -0.0280 |
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12 CE1 45.8310 7.5360 23.7220 C.ar 1 FTY -0.0385 |
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13 CE2 45.4940 9.7320 22.8140 C.ar 1 FTY -0.0385 |
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14 CZ 46.2270 8.8610 23.6100 C.ar 1 FTY 0.0219 |
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15 C1 47.4870 9.4350 24.2980 C.3 1 FTY 0.2931 |
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16 F1 48.6090 8.6190 24.1110 F 1 FTY -0.2419 |
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17 F2 47.8940 10.4980 23.4710 F 1 FTY -0.2419 |
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18 P 47.4770 9.8790 26.0920 P.3 1 FTY 0.0966 |
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19 O1P 48.7700 10.5430 26.2560 O.co2 1 FTY -0.5668 |
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20 O2P 47.4560 8.5560 26.7380 O.co2 1 FTY -0.5668 |
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21 O3P 46.2490 10.7280 26.2340 O.co2 1 FTY -0.5668 |
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22 H1 41.8354 5.6442 25.3024 H 1 ACE 0.0467 |
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23 N 39.8530 8.2640 20.5620 N.am 1 GLU -0.2634 |
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24 CA 38.7410 8.0620 19.6740 C.3 1 GLU 0.1325 |
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25 C 39.1750 7.3110 18.4070 C.2 1 GLU 0.2042 |
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26 O 40.3620 7.4490 18.0940 O.2 1 GLU -0.3943 |
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27 CB 38.1900 9.3900 19.3050 C.3 1 GLU -0.0008 |
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28 CG 37.6290 10.1980 20.4590 C.3 1 GLU 0.0044 |
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29 CD 36.4230 9.5560 21.1200 C.2 1 GLU 0.0350 |
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30 OE1 35.4870 9.1800 20.4000 O.co2 1 GLU -0.5690 |
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31 OE2 36.4150 9.4710 22.3470 O.co2 1 GLU -0.5690 |
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32 H2 40.6965 6.5092 26.3893 H 1 ACE 0.0467 |
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33 N 38.3400 6.4580 17.6920 N.am 1 DIP -0.2713 |
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34 C1 37.0330 6.0690 18.2190 C.3 1 DIP 0.0339 |
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35 C2 37.3680 5.0290 19.2960 C.3 1 DIP -0.0325 |
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36 C3 36.2460 4.7760 20.2680 C.3 1 DIP -0.0515 |
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37 C4 35.1220 3.9400 19.7130 C.3 1 DIP -0.0558 |
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38 C5 35.2460 2.4610 20.1590 C.3 1 DIP -0.0653 |
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39 C1' 38.6840 5.9690 16.3670 C.3 1 DIP 0.0339 |
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40 C2' 37.8280 6.7260 15.3260 C.3 1 DIP -0.0325 |
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41 C3' 38.3260 8.2080 15.1210 C.3 1 DIP -0.0515 |
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42 C4' 37.7080 9.0520 13.9690 C.3 1 DIP -0.0558 |
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43 C5' 38.5800 10.3120 13.7740 C.3 1 DIP -0.0653 |
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44 H3 42.4389 6.9457 26.3833 H 1 ACE 0.0467 |
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45 H4 41.9393 6.1773 23.4354 H 1 FTY 0.1885 |
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46 H5 41.3461 8.9170 22.4553 H 1 FTY 0.0833 |
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47 H6 42.6921 8.2792 20.5001 H 1 FTY 0.0547 |
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48 H7 42.8351 6.5972 21.1144 H 1 FTY 0.0547 |
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49 H8 44.3786 6.1144 23.0683 H 1 FTY 0.0652 |
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50 H9 43.8421 10.0537 21.5021 H 1 FTY 0.0652 |
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51 H10 46.3765 6.8349 24.3432 H 1 FTY 0.0835 |
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52 H11 45.8146 10.7652 22.7453 H 1 FTY 0.0835 |
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53 H12 40.3636 9.1208 20.4908 H 1 GLU 0.1883 |
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54 H13 37.9676 7.4743 20.1902 H 1 GLU 0.0801 |
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55 H14 37.3823 9.2327 18.5750 H 1 GLU 0.0330 |
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56 H15 38.9962 9.9758 18.8393 H 1 GLU 0.0330 |
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57 H16 37.3323 11.1869 20.0795 H 1 GLU 0.0433 |
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58 H17 38.4180 10.3174 21.2160 H 1 GLU 0.0433 |
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59 H18 36.4074 5.6277 17.4291 H 1 DIP 0.0522 |
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60 H19 36.5139 6.9340 18.6575 H 1 DIP 0.0522 |
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61 H20 38.2424 5.3843 19.8609 H 1 DIP 0.0285 |
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62 H21 37.6147 4.0803 18.7969 H 1 DIP 0.0285 |
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63 H22 35.8326 5.7472 20.5775 H 1 DIP 0.0266 |
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64 H23 36.6603 4.2575 21.1452 H 1 DIP 0.0266 |
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65 H24 35.1499 3.9863 18.6143 H 1 DIP 0.0263 |
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66 H25 34.1640 4.3435 20.0729 H 1 DIP 0.0263 |
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67 H26 34.4124 1.8799 19.7378 H 1 DIP 0.0230 |
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68 H27 35.2139 2.4052 21.2571 H 1 DIP 0.0230 |
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69 H28 36.1997 2.0480 19.7986 H 1 DIP 0.0230 |
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70 H29 38.4763 4.8906 16.3042 H 1 DIP 0.0522 |
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71 H30 39.7513 6.1489 16.1708 H 1 DIP 0.0522 |
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72 H31 36.7838 6.7463 15.6713 H 1 DIP 0.0285 |
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73 H32 37.8859 6.1952 14.3643 H 1 DIP 0.0285 |
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74 H33 39.4107 8.1634 14.9435 H 1 DIP 0.0266 |
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75 H34 38.1298 8.7480 16.0590 H 1 DIP 0.0266 |
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76 H35 36.6814 9.3465 14.2322 H 1 DIP 0.0263 |
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77 H36 37.6936 8.4617 13.0410 H 1 DIP 0.0263 |
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78 H37 38.1614 10.9256 12.9626 H 1 DIP 0.0230 |
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79 H38 39.6058 10.0115 13.5146 H 1 DIP 0.0230 |
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80 H39 38.5936 10.8963 14.7059 H 1 DIP 0.0230 |
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@<TRIPOS>BOND |
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1 1 2 2 |
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2 1 3 1 |
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3 23 24 1 |
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4 24 27 1 |
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5 24 25 1 |
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6 25 26 2 |
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7 27 28 1 |
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8 28 29 1 |
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9 29 31 ar |
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10 29 30 ar |
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11 3 22 1 |
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12 4 1 am |
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13 5 4 1 |
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14 3 32 1 |
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15 6 5 1 |
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16 5 8 1 |
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17 6 7 2 |
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18 6 23 am |
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19 8 9 1 |
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20 9 10 ar |
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21 9 11 ar |
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22 10 12 ar |
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23 11 13 ar |
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24 12 14 ar |
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25 13 14 ar |
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26 14 15 1 |
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27 15 16 1 |
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28 15 17 1 |
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29 15 18 1 |
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30 18 19 ar |
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31 18 20 ar |
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32 18 21 ar |
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33 25 33 am |
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34 33 34 1 |
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35 33 39 1 |
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36 34 35 1 |
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37 35 36 1 |
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38 36 37 1 |
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39 37 38 1 |
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40 39 40 1 |
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41 40 41 1 |
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42 41 42 1 |
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43 42 43 1 |
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44 3 44 1 |
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45 4 45 1 |
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46 5 46 1 |
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47 8 47 1 |
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48 8 48 1 |
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49 10 49 1 |
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50 11 50 1 |
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51 12 51 1 |
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52 13 52 1 |
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53 23 53 1 |
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54 24 54 1 |
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55 27 55 1 |
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56 27 56 1 |
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57 28 57 1 |
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58 28 58 1 |
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59 34 59 1 |
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60 34 60 1 |
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61 35 61 1 |
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62 35 62 1 |
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63 36 63 1 |
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64 36 64 1 |
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65 37 65 1 |
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66 37 66 1 |
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67 38 67 1 |
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68 38 68 1 |
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69 38 69 1 |
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70 39 70 1 |
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71 39 71 1 |
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72 40 72 1 |
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73 40 73 1 |
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74 41 74 1 |
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75 41 75 1 |
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76 42 76 1 |
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77 42 77 1 |
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78 43 78 1 |
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79 43 79 1 |
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80 43 80 1 |
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@<TRIPOS>SUBSTRUCTURE |
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1 ACE 1 |
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