| @<TRIPOS>MOLECULE | |
| 1a1c_ligand | |
| 73 74 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 H 42.8456 -9.9813 36.7103 H 1 UNL1 0.0322 | |
| 2 H 44.6278 -9.7577 36.7329 H 1 UNL1 0.0322 | |
| 3 H 43.6046 -8.7128 35.6898 H 1 UNL1 0.0322 | |
| 4 H 41.6654 -8.9984 38.0437 H 1 UNL1 0.1495 | |
| 5 H 42.4925 -6.5595 39.4653 H 1 UNL1 0.0598 | |
| 6 H 40.2159 -6.7628 40.4436 H 1 UNL1 0.0336 | |
| 7 H 39.9939 -8.2780 39.5046 H 1 UNL1 0.0336 | |
| 8 H 39.4343 -8.1634 37.1687 H 1 UNL1 0.0621 | |
| 9 H 40.6878 -4.6420 39.2048 H 1 UNL1 0.0621 | |
| 10 H 38.7241 -6.7948 35.2591 H 1 UNL1 0.0654 | |
| 11 H 39.9950 -3.2661 37.2881 H 1 UNL1 0.0654 | |
| 12 H 42.3345 -6.4509 41.8163 H 1 UNL1 0.1495 | |
| 13 H 43.6652 -8.6935 43.1011 H 1 UNL1 0.0595 | |
| 14 H 43.5610 -7.2273 45.0952 H 1 UNL1 0.0293 | |
| 15 H 42.4654 -6.1104 44.2126 H 1 UNL1 0.0293 | |
| 16 H 44.6576 -5.2285 44.0296 H 1 UNL1 0.0380 | |
| 17 H 44.2365 -5.9480 42.4384 H 1 UNL1 0.0380 | |
| 18 H 42.8808 -10.9430 46.0014 H 1 UNL1 0.0428 | |
| 19 H 43.7138 -9.4063 45.5876 H 1 UNL1 0.0428 | |
| 20 H 43.5174 -10.6853 44.3416 H 1 UNL1 0.0428 | |
| 21 H 40.7173 -11.0568 45.9138 H 1 UNL1 0.0464 | |
| 22 H 39.7156 -9.7567 45.1837 H 1 UNL1 0.0464 | |
| 23 H 41.7654 -9.2941 47.4045 H 1 UNL1 0.0280 | |
| 24 H 40.0301 -9.6393 47.7146 H 1 UNL1 0.0280 | |
| 25 H 39.3999 -7.5429 46.6893 H 1 UNL1 0.0268 | |
| 26 H 41.1149 -7.2032 46.2767 H 1 UNL1 0.0268 | |
| 27 H 39.8762 -7.5575 48.9792 H 1 UNL1 0.0301 | |
| 28 H 39.4303 -5.3435 48.3384 H 1 UNL1 0.0268 | |
| 29 H 41.1102 -5.0965 47.7522 H 1 UNL1 0.0268 | |
| 30 H 42.7680 -7.4746 48.2152 H 1 UNL1 0.0268 | |
| 31 H 41.9252 -8.3874 49.5125 H 1 UNL1 0.0268 | |
| 32 H 42.3517 -6.6413 50.9463 H 1 UNL1 0.0265 | |
| 33 H 43.0427 -5.6654 49.6058 H 1 UNL1 0.0265 | |
| 34 C 43.5190 -8.2430 37.7910 C.2 1 UNL1 0.2105 | |
| 35 O 44.3230 -7.2900 37.9570 O.2 1 UNL1 -0.2761 | |
| 36 C 43.6590 -9.2430 36.6520 C.3 1 UNL1 0.0122 | |
| 37 N 42.3330 -8.3420 38.3950 N.am 1 UNL1 -0.3039 | |
| 38 C 41.9790 -7.5290 39.5450 C.3 1 UNL1 0.1033 | |
| 39 C 42.3860 -8.1830 40.8420 C.2 1 UNL1 0.2343 | |
| 40 O 42.5910 -9.3890 40.8830 O.2 1 UNL1 -0.2738 | |
| 41 C 40.5100 -7.3070 39.5340 C.3 1 UNL1 -0.0007 | |
| 42 C 40.1230 -6.4930 38.3120 C.ar 1 UNL1 -0.0449 | |
| 43 C 39.5580 -7.0870 37.2010 C.ar 1 UNL1 -0.0550 | |
| 44 C 40.2580 -5.1200 38.3320 C.ar 1 UNL1 -0.0550 | |
| 45 C 39.1510 -6.3180 36.1340 C.ar 1 UNL1 -0.0191 | |
| 46 C 39.8570 -4.3410 37.2630 C.ar 1 UNL1 -0.0191 | |
| 47 C 39.2830 -4.9390 36.1700 C.ar 1 UNL1 0.1322 | |
| 48 O 38.8370 -4.1920 35.2070 O.3 1 UNL1 -0.4011 | |
| 49 P 39.7940 -3.8520 33.8240 P.3 1 UNL1 0.5886 | |
| 50 O 39.8700 -5.1270 33.1020 O.2 1 UNL1 -0.2114 | |
| 51 O 38.9180 -2.7610 33.3280 O.3 1 UNL1 -0.1039 | |
| 52 O 41.0570 -3.5150 34.5650 O.3 1 UNL1 -0.1039 | |
| 53 H 40.1972 -5.8461 50.5851 H 1 UNL1 0.0265 | |
| 54 N 42.4950 -7.4340 41.9040 N.am 1 UNL1 -0.3024 | |
| 55 C 42.8420 -7.9730 43.2160 C.3 1 UNL1 0.1001 | |
| 56 C 41.6530 -8.6770 43.8690 C.2 1 UNL1 0.2357 | |
| 57 O 40.5120 -8.3620 43.4900 O.2 1 UNL1 -0.2736 | |
| 58 C 43.2860 -6.8350 44.1050 C.3 1 UNL1 -0.0158 | |
| 59 C 44.4590 -6.1680 43.4930 C.3 1 UNL1 0.0513 | |
| 60 C 45.6790 -7.0390 43.5640 C.2 1 UNL1 0.3561 | |
| 61 O 45.9380 -7.6060 44.6290 O.co2 1 UNL1 -0.2464 | |
| 62 O 46.3740 -7.1170 42.5580 O.co2 1 UNL1 -0.2464 | |
| 63 H 41.1518 -4.4084 50.0867 H 1 UNL1 0.0265 | |
| 64 N 41.7790 -9.6160 44.8130 N.am 1 UNL1 -0.3030 | |
| 65 C 43.0500 -10.1980 45.2100 C.3 1 UNL1 0.0032 | |
| 66 C 40.6660 -9.9810 45.6900 C.3 1 UNL1 0.0144 | |
| 67 C 40.7430 -9.1770 47.0160 C.3 1 UNL1 -0.0369 | |
| 68 C 40.4450 -7.6970 46.9960 C.3 1 UNL1 -0.0488 | |
| 69 C 40.6520 -7.1010 48.3470 C.3 1 UNL1 -0.0410 | |
| 70 C 40.4800 -5.6460 48.4670 C.3 1 UNL1 -0.0502 | |
| 71 C 41.9700 -7.4310 48.9710 C.3 1 UNL1 -0.0502 | |
| 72 C 42.1810 -6.2700 49.9250 C.3 1 UNL1 -0.0528 | |
| 73 C 40.9440 -5.4670 49.8720 C.3 1 UNL1 -0.0528 | |
| @<TRIPOS>BOND | |
| 1 50 49 2 | |
| 2 51 49 1 | |
| 3 49 52 1 | |
| 4 49 48 1 | |
| 5 48 47 1 | |
| 6 10 45 1 | |
| 7 3 36 1 | |
| 8 45 47 ar | |
| 9 45 43 ar | |
| 10 47 46 ar | |
| 11 36 1 1 | |
| 12 36 2 1 | |
| 13 36 34 1 | |
| 14 8 43 1 | |
| 15 43 42 ar | |
| 16 46 11 1 | |
| 17 46 44 ar | |
| 18 34 35 2 | |
| 19 34 37 am | |
| 20 4 37 1 | |
| 21 42 44 ar | |
| 22 42 41 1 | |
| 23 44 9 1 | |
| 24 37 38 1 | |
| 25 5 38 1 | |
| 26 7 41 1 | |
| 27 41 38 1 | |
| 28 41 6 1 | |
| 29 38 39 1 | |
| 30 39 40 2 | |
| 31 39 54 am | |
| 32 12 54 1 | |
| 33 54 55 1 | |
| 34 17 59 1 | |
| 35 62 60 ar | |
| 36 13 55 1 | |
| 37 55 56 1 | |
| 38 55 58 1 | |
| 39 57 56 2 | |
| 40 59 60 1 | |
| 41 59 16 1 | |
| 42 59 58 1 | |
| 43 60 61 ar | |
| 44 56 64 am | |
| 45 58 15 1 | |
| 46 58 14 1 | |
| 47 20 65 1 | |
| 48 64 65 1 | |
| 49 64 66 1 | |
| 50 22 66 1 | |
| 51 65 19 1 | |
| 52 65 18 1 | |
| 53 66 21 1 | |
| 54 66 67 1 | |
| 55 26 68 1 | |
| 56 25 68 1 | |
| 57 68 67 1 | |
| 58 68 69 1 | |
| 59 67 23 1 | |
| 60 67 24 1 | |
| 61 29 70 1 | |
| 62 30 71 1 | |
| 63 28 70 1 | |
| 64 69 70 1 | |
| 65 69 71 1 | |
| 66 69 27 1 | |
| 67 70 73 1 | |
| 68 71 31 1 | |
| 69 71 72 1 | |
| 70 33 72 1 | |
| 71 73 72 1 | |
| 72 73 63 1 | |
| 73 73 53 1 | |
| 74 72 32 1 | |