| @<TRIPOS>MOLECULE | |
| 1a1e_ligand | |
| 73 74 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 C 43.2930 -8.1280 37.5500 C.2 1 UNL1 0.2105 | |
| 2 O 44.0670 -7.1860 37.7880 O.2 1 UNL1 -0.2761 | |
| 3 C 43.5190 -9.0100 36.3320 C.3 1 UNL1 0.0122 | |
| 4 N 42.1690 -8.3110 38.2080 N.am 1 UNL1 -0.3039 | |
| 5 C 41.8750 -7.5040 39.3540 C.3 1 UNL1 0.1033 | |
| 6 C 42.3970 -8.1890 40.5900 C.2 1 UNL1 0.2343 | |
| 7 O 42.8670 -9.3290 40.5910 O.2 1 UNL1 -0.2738 | |
| 8 C 40.3910 -7.2910 39.3740 C.3 1 UNL1 -0.0007 | |
| 9 C 40.0200 -6.4670 38.1650 C.ar 1 UNL1 -0.0449 | |
| 10 C 39.4330 -7.0660 37.0710 C.ar 1 UNL1 -0.0550 | |
| 11 C 40.2030 -5.0890 38.1630 C.ar 1 UNL1 -0.0550 | |
| 12 C 39.0230 -6.2990 35.9910 C.ar 1 UNL1 -0.0191 | |
| 13 C 39.7950 -4.3030 37.0800 C.ar 1 UNL1 -0.0191 | |
| 14 C 39.1970 -4.9130 35.9920 C.ar 1 UNL1 0.1322 | |
| 15 O 38.7140 -4.1030 34.8990 O.3 1 UNL1 -0.4011 | |
| 16 P 39.5630 -3.9590 33.5410 P.3 1 UNL1 0.5886 | |
| 17 O 39.2960 -5.2230 32.8550 O.2 1 UNL1 -0.2114 | |
| 18 O 38.9860 -2.7290 32.9200 O.3 1 UNL1 -0.1039 | |
| 19 O 40.9750 -3.8330 34.0580 O.3 1 UNL1 -0.1039 | |
| 20 N 42.3460 -7.4520 41.6620 N.am 1 UNL1 -0.3024 | |
| 21 C 42.8210 -7.9260 42.9250 C.3 1 UNL1 0.1001 | |
| 22 C 41.6490 -8.4730 43.7280 C.2 1 UNL1 0.2359 | |
| 23 O 40.5250 -7.9950 43.5040 O.2 1 UNL1 -0.2736 | |
| 24 C 43.4630 -6.7590 43.6070 C.3 1 UNL1 -0.0158 | |
| 25 C 44.7130 -6.2540 42.9200 C.3 1 UNL1 0.0513 | |
| 26 C 45.8500 -7.2030 43.1550 C.2 1 UNL1 0.3561 | |
| 27 O 46.3510 -7.2360 44.2790 O.co2 1 UNL1 -0.2464 | |
| 28 O 46.2130 -7.9200 42.2380 O.co2 1 UNL1 -0.2464 | |
| 29 N 41.7710 -9.4590 44.6560 N.am 1 UNL1 -0.2997 | |
| 30 C 43.0100 -10.2080 44.8790 C.3 1 UNL1 0.0147 | |
| 31 C 40.6720 -9.7740 45.5450 C.3 1 UNL1 0.0175 | |
| 32 C 43.5030 -9.7480 46.2370 C.3 1 UNL1 -0.0368 | |
| 33 C 42.3970 -9.9440 47.2660 C.3 1 UNL1 -0.0474 | |
| 34 C 41.0210 -9.3410 46.9320 C.3 1 UNL1 -0.0252 | |
| 35 C 40.9160 -7.8430 47.1120 C.3 1 UNL1 -0.0488 | |
| 36 C 41.2000 -7.5140 48.5540 C.3 1 UNL1 -0.0530 | |
| 37 C 41.5460 -6.0620 48.7310 C.3 1 UNL1 -0.0559 | |
| 38 C 40.3430 -5.2830 48.3020 C.3 1 UNL1 -0.0653 | |
| 39 H 42.7378 -9.7833 36.2893 H 1 UNL1 0.0322 | |
| 40 H 44.5062 -9.4898 36.4047 H 1 UNL1 0.0322 | |
| 41 H 43.4764 -8.3951 35.4210 H 1 UNL1 0.0322 | |
| 42 H 41.5214 -9.0118 37.9089 H 1 UNL1 0.1495 | |
| 43 H 42.3738 -6.5282 39.2592 H 1 UNL1 0.0598 | |
| 44 H 40.1031 -6.7573 40.2917 H 1 UNL1 0.0336 | |
| 45 H 39.8744 -8.2614 39.3368 H 1 UNL1 0.0336 | |
| 46 H 39.2914 -8.1406 37.0549 H 1 UNL1 0.0621 | |
| 47 H 40.6711 -4.6140 39.0176 H 1 UNL1 0.0621 | |
| 48 H 38.5622 -6.7805 35.1361 H 1 UNL1 0.0654 | |
| 49 H 39.9456 -3.2296 37.0933 H 1 UNL1 0.0654 | |
| 50 H 41.9644 -6.5297 41.6007 H 1 UNL1 0.1495 | |
| 51 H 43.5632 -8.7244 42.7773 H 1 UNL1 0.0595 | |
| 52 H 43.7293 -7.0606 44.6308 H 1 UNL1 0.0293 | |
| 53 H 42.7334 -5.9367 43.6450 H 1 UNL1 0.0293 | |
| 54 H 44.9755 -5.2649 43.3235 H 1 UNL1 0.0380 | |
| 55 H 44.5259 -6.1712 41.8392 H 1 UNL1 0.0380 | |
| 56 H 43.7496 -9.9743 44.0990 H 1 UNL1 0.0464 | |
| 57 H 42.8127 -11.2901 44.8848 H 1 UNL1 0.0464 | |
| 58 H 40.4890 -10.8586 45.5335 H 1 UNL1 0.0467 | |
| 59 H 39.7665 -9.2458 45.2118 H 1 UNL1 0.0467 | |
| 60 H 43.7750 -8.6833 46.1881 H 1 UNL1 0.0280 | |
| 61 H 44.3843 -10.3387 46.5276 H 1 UNL1 0.0280 | |
| 62 H 42.7373 -9.4929 48.2098 H 1 UNL1 0.0269 | |
| 63 H 42.2605 -11.0266 47.4052 H 1 UNL1 0.0269 | |
| 64 H 40.2896 -9.7888 47.6209 H 1 UNL1 0.0316 | |
| 65 H 39.9023 -7.5076 46.8476 H 1 UNL1 0.0268 | |
| 66 H 41.6493 -7.3392 46.4651 H 1 UNL1 0.0268 | |
| 67 H 42.0448 -8.1273 48.9007 H 1 UNL1 0.0265 | |
| 68 H 40.3083 -7.7446 49.1554 H 1 UNL1 0.0265 | |
| 69 H 42.4119 -5.7988 48.1057 H 1 UNL1 0.0263 | |
| 70 H 41.7780 -5.8525 49.7856 H 1 UNL1 0.0263 | |
| 71 H 40.5443 -4.2072 48.4124 H 1 UNL1 0.0230 | |
| 72 H 39.4832 -5.5613 48.9290 H 1 UNL1 0.0230 | |
| 73 H 40.1170 -5.5076 47.2492 H 1 UNL1 0.0230 | |
| @<TRIPOS>BOND | |
| 1 17 16 2 | |
| 2 18 16 1 | |
| 3 16 19 1 | |
| 4 16 15 1 | |
| 5 15 14 1 | |
| 6 48 12 1 | |
| 7 41 3 1 | |
| 8 12 14 ar | |
| 9 12 10 ar | |
| 10 14 13 ar | |
| 11 39 3 1 | |
| 12 3 40 1 | |
| 13 3 1 1 | |
| 14 46 10 1 | |
| 15 10 9 ar | |
| 16 13 49 1 | |
| 17 13 11 ar | |
| 18 1 2 2 | |
| 19 1 4 am | |
| 20 42 4 1 | |
| 21 11 9 ar | |
| 22 11 47 1 | |
| 23 9 8 1 | |
| 24 4 5 1 | |
| 25 43 5 1 | |
| 26 45 8 1 | |
| 27 5 8 1 | |
| 28 5 6 1 | |
| 29 8 44 1 | |
| 30 6 7 2 | |
| 31 6 20 am | |
| 32 50 20 1 | |
| 33 20 21 1 | |
| 34 55 25 1 | |
| 35 28 26 ar | |
| 36 51 21 1 | |
| 37 25 26 1 | |
| 38 25 54 1 | |
| 39 25 24 1 | |
| 40 21 24 1 | |
| 41 21 22 1 | |
| 42 26 27 ar | |
| 43 23 22 2 | |
| 44 24 53 1 | |
| 45 24 52 1 | |
| 46 22 29 am | |
| 47 56 30 1 | |
| 48 29 30 1 | |
| 49 29 31 1 | |
| 50 30 57 1 | |
| 51 30 32 1 | |
| 52 59 31 1 | |
| 53 58 31 1 | |
| 54 31 34 1 | |
| 55 60 32 1 | |
| 56 32 61 1 | |
| 57 32 33 1 | |
| 58 66 35 1 | |
| 59 65 35 1 | |
| 60 34 35 1 | |
| 61 34 33 1 | |
| 62 34 64 1 | |
| 63 35 36 1 | |
| 64 73 38 1 | |
| 65 33 63 1 | |
| 66 33 62 1 | |
| 67 69 37 1 | |
| 68 38 71 1 | |
| 69 38 37 1 | |
| 70 38 72 1 | |
| 71 36 37 1 | |
| 72 36 67 1 | |
| 73 36 68 1 | |
| 74 37 70 1 | |