| 3ug2_ligand |
|
|
| Created by X-TOOL on Fri Sep 26 17:34:55 2014 |
| 56 59 0 0 0 0 0 0 0 0999 V2000 |
| 3.4040 46.1170 14.5070 C 0 0 0 3 0 4 |
| 4.3860 44.9380 14.3750 C 0 0 0 3 0 4 |
| 3.6900 43.6880 14.5540 O 0 0 0 1 0 2 |
| 3.0800 43.4440 15.8490 C 0 0 0 3 0 4 |
| 2.7940 44.7300 16.6440 C 0 0 0 3 0 4 |
| 2.5950 45.8870 15.7230 N 0 3 0 2 0 4 |
| 1.5560 46.8550 16.0410 C 0 0 0 3 0 4 |
| 1.9860 47.4510 17.3890 C 0 0 0 3 0 4 |
| 0.7930 47.7880 18.2910 C 0 0 0 3 0 4 |
| -0.0010 48.8270 17.6860 O 0 0 0 1 0 2 |
| -0.5460 49.8840 18.3700 C 0 0 0 1 0 3 |
| -1.1750 50.8290 17.5810 C 0 0 0 1 0 3 |
| -1.7490 51.9430 18.1780 C 0 0 0 2 0 3 |
| -1.2170 50.6790 16.2200 O 0 0 0 1 0 2 |
| -2.3380 51.2600 15.5080 C 0 0 0 4 0 4 |
| -0.5160 50.0310 19.7780 C 0 0 0 2 0 3 |
| -1.1300 51.1410 20.3560 C 0 0 0 1 0 3 |
| -1.7470 52.0880 19.5480 C 0 0 0 1 0 3 |
| -2.3440 53.1660 20.0860 N 0 0 0 1 0 2 |
| -2.3130 53.3880 21.3930 C 0 0 0 2 0 3 |
| -1.7230 52.5050 22.1960 N 0 0 0 1 0 2 |
| -1.1370 51.3830 21.7250 C 0 0 0 1 0 3 |
| -0.5500 50.5160 22.5680 N 0 0 0 2 0 3 |
| -0.7890 50.3540 23.9050 C 0 0 0 1 0 3 |
| -2.0680 50.5030 24.4450 C 0 0 0 2 0 3 |
| -2.2860 50.3360 25.8070 C 0 0 0 1 0 3 |
| -3.8770 50.5280 26.6050 Cl 0 0 0 1 0 1 |
| -1.2480 49.9960 26.6110 C 0 0 0 1 0 3 |
| -1.5490 49.8410 27.9240 F 0 0 0 1 0 1 |
| 0.0430 49.8020 26.0870 C 0 0 0 2 0 3 |
| 0.2670 49.9660 24.7340 C 0 0 0 2 0 3 |
| 2.7500 46.1619 13.6237 H 0 0 0 1 0 1 |
| 3.9608 47.0611 14.5993 H 0 0 0 1 0 1 |
| 5.1698 45.0304 15.1412 H 0 0 0 1 0 1 |
| 4.8457 44.9581 13.3759 H 0 0 0 1 0 1 |
| 3.7592 42.8126 16.4406 H 0 0 0 1 0 1 |
| 2.1295 42.9131 15.6919 H 0 0 0 1 0 1 |
| 3.6448 44.9401 17.3088 H 0 0 0 1 0 1 |
| 1.8845 44.5874 17.2461 H 0 0 0 1 0 1 |
| 1.9433 45.3395 15.1831 H 0 0 0 1 0 1 |
| 0.5774 46.3604 16.1290 H 0 0 0 1 0 1 |
| 1.5036 47.6369 15.2691 H 0 0 0 1 0 1 |
| 2.5570 48.3722 17.2010 H 0 0 0 1 0 1 |
| 2.6259 46.7225 17.9085 H 0 0 0 1 0 1 |
| 1.1608 48.1326 19.2687 H 0 0 0 1 0 1 |
| 0.1740 46.8891 18.4282 H 0 0 0 1 0 1 |
| -2.2041 52.7077 17.5590 H 0 0 0 1 0 1 |
| -2.2330 51.0584 14.4317 H 0 0 0 1 0 1 |
| -2.3565 52.3467 15.6774 H 0 0 0 1 0 1 |
| -3.2752 50.8157 15.8745 H 0 0 0 1 0 1 |
| -0.0226 49.2909 20.3976 H 0 0 0 1 0 1 |
| -2.7652 54.2829 21.8051 H 0 0 0 1 0 1 |
| 0.1659 49.8995 22.1578 H 0 0 0 1 0 1 |
| -2.8992 50.7515 23.7951 H 0 0 0 1 0 1 |
| 0.8599 49.5245 26.7434 H 0 0 0 1 0 1 |
| 1.2536 49.7952 24.3187 H 0 0 0 1 0 1 |
| 1 2 1 0 0 1 |
| 1 6 1 0 0 1 |
| 2 3 1 0 0 1 |
| 3 4 1 0 0 1 |
| 4 5 1 0 0 1 |
| 5 6 1 0 0 1 |
| 6 7 1 0 0 2 |
| 7 8 1 0 0 2 |
| 8 9 1 0 0 2 |
| 9 10 1 0 0 2 |
| 10 11 1 0 0 2 |
| 11 12 4 0 0 1 |
| 11 16 4 0 0 1 |
| 12 13 4 0 0 1 |
| 12 14 1 0 0 2 |
| 13 18 4 0 0 1 |
| 14 15 1 0 0 2 |
| 16 17 4 0 0 1 |
| 17 18 4 0 0 1 |
| 17 22 4 0 0 1 |
| 18 19 4 0 0 1 |
| 19 20 4 0 0 1 |
| 20 21 4 0 0 1 |
| 21 22 4 0 0 1 |
| 22 23 1 0 0 2 |
| 23 24 1 0 0 2 |
| 24 25 4 0 0 1 |
| 24 31 4 0 0 1 |
| 25 26 4 0 0 1 |
| 26 27 1 0 0 2 |
| 26 28 4 0 0 1 |
| 28 29 1 0 0 2 |
| 28 30 4 0 0 1 |
| 30 31 4 0 0 1 |
| 1 32 1 0 0 2 |
| 1 33 1 0 0 2 |
| 2 34 1 0 0 2 |
| 2 35 1 0 0 2 |
| 4 36 1 0 0 2 |
| 4 37 1 0 0 2 |
| 5 38 1 0 0 2 |
| 5 39 1 0 0 2 |
| 6 40 1 0 0 2 |
| 7 41 1 0 0 2 |
| 7 42 1 0 0 2 |
| 8 43 1 0 0 2 |
| 8 44 1 0 0 2 |
| 9 45 1 0 0 2 |
| 9 46 1 0 0 2 |
| 13 47 1 0 0 2 |
| 15 48 1 0 0 2 |
| 15 49 1 0 0 2 |
| 15 50 1 0 0 2 |
| 16 51 1 0 0 2 |
| 20 52 1 0 0 2 |
| 23 53 1 0 0 2 |
| 25 54 1 0 0 2 |
| 30 55 1 0 0 2 |
| 31 56 1 0 0 2 |
| M END |
| > <MOLECULAR_FORMULA> |
| C22H25N4O3FCl |
|
|
| > <MOLECULAR_WEIGHT> |
| 447.7 |
|
|
| > <NUM_HB_ATOMS> |
| 7 |
|
|
| > <NUM_ROTOR> |
| 6 |
|
|
| > <XLOGP2> |
| 3.77 |
|
|
| $$$$ |
|
|
