| 6agt_ligand |
| RDKit 3D |
|
|
| 40 42 0 0 0 0 0 0 0 0999 V2000 |
| 3.4045 0.3217 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7298 -0.1913 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8034 -1.4119 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6512 0.4701 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8970 1.2807 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6348 1.7926 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0991 0.6459 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1766 -0.5757 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4050 -1.0407 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3531 -1.2316 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0617 -1.7552 -1.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7581 -0.7278 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1205 -0.1438 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7497 0.9057 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0426 1.3979 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9890 1.3067 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6450 0.7227 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3500 0.2317 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9582 -0.3888 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7360 -0.5014 -2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5739 -0.8725 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4018 0.5481 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9326 -1.8930 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0418 -2.1540 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4909 -0.2821 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7733 1.1281 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5763 0.6499 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6121 2.1170 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9710 2.4560 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4979 2.3980 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1090 0.3316 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1803 1.0178 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5451 -1.2826 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2330 -1.0960 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0224 -0.5813 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0183 0.9798 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3142 1.8537 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9952 1.6907 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3816 0.6512 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2736 -1.3307 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13 1 1 0 |
| 1 14 2 0 |
| 1 18 1 0 |
| 3 2 1 0 |
| 2 4 1 0 |
| 2 8 1 0 |
| 9 3 1 0 |
| 4 5 1 0 |
| 5 6 1 0 |
| 7 6 1 0 |
| 8 7 1 0 |
| 10 9 1 0 |
| 10 11 2 0 |
| 12 10 1 0 |
| 12 13 1 0 |
| 12 21 2 0 |
| 14 15 1 0 |
| 15 16 2 0 |
| 16 17 1 0 |
| 17 18 2 0 |
| 18 19 1 0 |
| 19 20 2 0 |
| 19 21 1 0 |
| 2 22 1 0 |
| 3 23 1 0 |
| 3 24 1 0 |
| 4 25 1 0 |
| 4 26 1 0 |
| 5 27 1 0 |
| 5 28 1 0 |
| 6 29 1 0 |
| 6 30 1 0 |
| 7 31 1 0 |
| 7 32 1 0 |
| 8 33 1 0 |
| 8 34 1 0 |
| 9 35 1 0 |
| 14 36 1 0 |
| 15 37 1 0 |
| 16 38 1 0 |
| 17 39 1 0 |
| 21 40 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
