| @<TRIPOS>MOLECULE | |
| 1a1b_ligand | |
| 78 78 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 H 43.8651 -10.0472 36.6279 H 1 UNL1 0.0322 | |
| 2 H 45.5912 -9.5533 36.6856 H 1 UNL1 0.0322 | |
| 3 H 44.4502 -8.7040 35.5886 H 1 UNL1 0.0322 | |
| 4 H 42.5451 -9.1894 38.0734 H 1 UNL1 0.1495 | |
| 5 H 43.1296 -6.5773 39.3352 H 1 UNL1 0.0598 | |
| 6 H 40.7364 -6.8995 40.1725 H 1 UNL1 0.0336 | |
| 7 H 40.6580 -8.3735 39.1488 H 1 UNL1 0.0336 | |
| 8 H 40.1127 -8.1894 36.9151 H 1 UNL1 0.0621 | |
| 9 H 41.4384 -4.7040 38.9586 H 1 UNL1 0.0621 | |
| 10 H 39.5697 -6.8313 34.9395 H 1 UNL1 0.0654 | |
| 11 H 40.9174 -3.3216 36.9851 H 1 UNL1 0.0654 | |
| 12 H 43.1670 -6.3738 41.5538 H 1 UNL1 0.1495 | |
| 13 H 44.2195 -8.6623 42.9892 H 1 UNL1 0.0595 | |
| 14 H 44.2281 -7.1164 44.8937 H 1 UNL1 0.0293 | |
| 15 H 43.3249 -5.9213 43.9023 H 1 UNL1 0.0293 | |
| 16 H 45.6753 -5.3819 44.0353 H 1 UNL1 0.0380 | |
| 17 H 45.1805 -5.7813 42.3554 H 1 UNL1 0.0380 | |
| 18 H 43.4331 -10.2583 46.2790 H 1 UNL1 0.0464 | |
| 19 H 44.3730 -9.2471 45.1297 H 1 UNL1 0.0464 | |
| 20 H 43.7436 -10.6877 43.2521 H 1 UNL1 0.0280 | |
| 21 H 42.6093 -11.6167 44.2900 H 1 UNL1 0.0280 | |
| 22 H 44.3317 -12.6936 45.4350 H 1 UNL1 0.0266 | |
| 23 H 45.5299 -11.4130 45.0460 H 1 UNL1 0.0266 | |
| 24 H 45.9269 -13.4394 43.6983 H 1 UNL1 0.0263 | |
| 25 H 45.4506 -12.0474 42.6677 H 1 UNL1 0.0263 | |
| 26 H 44.3417 -14.1319 41.9302 H 1 UNL1 0.0230 | |
| 27 H 43.1397 -12.9397 42.5305 H 1 UNL1 0.0230 | |
| 28 H 43.6160 -14.3317 43.5611 H 1 UNL1 0.0230 | |
| 29 H 40.8324 -10.5049 45.7104 H 1 UNL1 0.0464 | |
| 30 H 40.1812 -8.9608 45.0636 H 1 UNL1 0.0464 | |
| 31 H 42.1990 -9.0149 47.3471 H 1 UNL1 0.0280 | |
| 32 H 40.4415 -9.2238 47.6540 H 1 UNL1 0.0280 | |
| 33 H 39.9586 -6.9738 46.9188 H 1 UNL1 0.0266 | |
| 34 H 41.6122 -6.7636 46.2496 H 1 UNL1 0.0266 | |
| 35 H 42.5321 -7.2527 48.5495 H 1 UNL1 0.0263 | |
| 36 H 40.8467 -7.2582 49.1710 H 1 UNL1 0.0263 | |
| 37 H 41.9123 -5.0452 49.4843 H 1 UNL1 0.0230 | |
| 38 C 44.2360 -8.1990 37.6730 C.2 1 UNL1 0.2105 | |
| 39 O 44.8900 -7.1680 37.7910 O.2 1 UNL1 -0.2761 | |
| 40 C 44.5580 -9.1950 36.5670 C.3 1 UNL1 0.0122 | |
| 41 N 43.1070 -8.4040 38.3330 N.am 1 UNL1 -0.3039 | |
| 42 C 42.6420 -7.5610 39.4030 C.3 1 UNL1 0.1033 | |
| 43 C 42.9860 -8.1930 40.7250 C.2 1 UNL1 0.2343 | |
| 44 O 43.0380 -9.4310 40.8380 O.2 1 UNL1 -0.2738 | |
| 45 C 41.1280 -7.3860 39.2670 C.3 1 UNL1 -0.0007 | |
| 46 C 40.8020 -6.5290 38.0580 C.ar 1 UNL1 -0.0449 | |
| 47 C 40.2830 -7.1190 36.9330 C.ar 1 UNL1 -0.0550 | |
| 48 C 41.0250 -5.1690 38.0710 C.ar 1 UNL1 -0.0550 | |
| 49 C 39.9770 -6.3570 35.8250 C.ar 1 UNL1 -0.0191 | |
| 50 C 40.7290 -4.3890 36.9680 C.ar 1 UNL1 -0.0191 | |
| 51 C 40.1880 -4.9880 35.8390 C.ar 1 UNL1 0.1322 | |
| 52 O 39.7000 -4.1850 34.7380 O.3 1 UNL1 -0.4011 | |
| 53 P 40.5630 -3.9720 33.4060 P.3 1 UNL1 0.5886 | |
| 54 O 40.4000 -5.2520 32.7070 O.2 1 UNL1 -0.2114 | |
| 55 O 39.8760 -2.8040 32.8150 O.3 1 UNL1 -0.1039 | |
| 56 O 41.9290 -3.6980 33.9550 O.3 1 UNL1 -0.1039 | |
| 57 H 40.5322 -4.9488 48.3386 H 1 UNL1 0.0230 | |
| 58 N 43.2010 -7.3590 41.7220 N.am 1 UNL1 -0.3024 | |
| 59 C 43.4870 -7.8450 43.0630 C.3 1 UNL1 0.1001 | |
| 60 C 42.2290 -8.3700 43.7890 C.2 1 UNL1 0.2359 | |
| 61 O 41.1100 -7.9850 43.4110 O.2 1 UNL1 -0.2736 | |
| 62 C 44.0590 -6.7400 43.8740 C.3 1 UNL1 -0.0158 | |
| 63 C 45.3490 -6.1890 43.3630 C.3 1 UNL1 0.0513 | |
| 64 C 46.4500 -7.2250 43.2850 C.2 1 UNL1 0.3561 | |
| 65 O 46.6540 -7.9680 44.2480 O.co2 1 UNL1 -0.2464 | |
| 66 O 47.1120 -7.2700 42.2500 O.co2 1 UNL1 -0.2464 | |
| 67 H 42.2176 -4.9433 47.7171 H 1 UNL1 0.0230 | |
| 68 N 42.2650 -9.2250 44.8290 N.am 1 UNL1 -0.3000 | |
| 69 C 43.4990 -9.9060 45.2390 C.3 1 UNL1 0.0147 | |
| 70 C 43.5630 -11.0690 44.2680 C.3 1 UNL1 -0.0372 | |
| 71 C 44.6800 -11.9950 44.6600 C.3 1 UNL1 -0.0519 | |
| 72 C 45.1020 -12.7650 43.4250 C.3 1 UNL1 -0.0559 | |
| 73 C 43.9700 -13.6010 42.8190 C.3 1 UNL1 -0.0653 | |
| 74 C 41.0240 -9.4280 45.5940 C.3 1 UNL1 0.0147 | |
| 75 C 41.1890 -8.7770 46.9820 C.3 1 UNL1 -0.0372 | |
| 76 C 41.0170 -7.2490 47.0370 C.3 1 UNL1 -0.0519 | |
| 77 C 41.5180 -6.8540 48.3990 C.3 1 UNL1 -0.0559 | |
| 78 C 41.5470 -5.3450 48.4910 C.3 1 UNL1 -0.0653 | |
| @<TRIPOS>BOND | |
| 1 54 53 2 | |
| 2 55 53 1 | |
| 3 53 56 1 | |
| 4 53 52 1 | |
| 5 52 51 1 | |
| 6 10 49 1 | |
| 7 3 40 1 | |
| 8 49 51 ar | |
| 9 49 47 ar | |
| 10 51 50 ar | |
| 11 40 1 1 | |
| 12 40 2 1 | |
| 13 40 38 1 | |
| 14 8 47 1 | |
| 15 47 46 ar | |
| 16 50 11 1 | |
| 17 50 48 ar | |
| 18 38 39 2 | |
| 19 38 41 am | |
| 20 46 48 ar | |
| 21 46 45 1 | |
| 22 48 9 1 | |
| 23 4 41 1 | |
| 24 41 42 1 | |
| 25 7 45 1 | |
| 26 45 42 1 | |
| 27 45 6 1 | |
| 28 5 42 1 | |
| 29 42 43 1 | |
| 30 43 44 2 | |
| 31 43 58 am | |
| 32 12 58 1 | |
| 33 58 59 1 | |
| 34 26 73 1 | |
| 35 66 64 ar | |
| 36 17 63 1 | |
| 37 27 73 1 | |
| 38 25 72 1 | |
| 39 73 72 1 | |
| 40 73 28 1 | |
| 41 13 59 1 | |
| 42 59 60 1 | |
| 43 59 62 1 | |
| 44 20 70 1 | |
| 45 64 63 1 | |
| 46 64 65 ar | |
| 47 63 62 1 | |
| 48 63 16 1 | |
| 49 61 60 2 | |
| 50 72 24 1 | |
| 51 72 71 1 | |
| 52 60 68 am | |
| 53 62 15 1 | |
| 54 62 14 1 | |
| 55 70 21 1 | |
| 56 70 71 1 | |
| 57 70 69 1 | |
| 58 71 23 1 | |
| 59 71 22 1 | |
| 60 68 69 1 | |
| 61 68 74 1 | |
| 62 30 74 1 | |
| 63 19 69 1 | |
| 64 69 18 1 | |
| 65 74 29 1 | |
| 66 74 75 1 | |
| 67 34 76 1 | |
| 68 33 76 1 | |
| 69 75 76 1 | |
| 70 75 31 1 | |
| 71 75 32 1 | |
| 72 76 77 1 | |
| 73 67 78 1 | |
| 74 57 78 1 | |
| 75 77 78 1 | |
| 76 77 35 1 | |
| 77 77 36 1 | |
| 78 78 37 1 | |