| 6cjr_ligand |
| RDKit 3D |
|
|
| 60 63 0 0 0 0 0 0 0 0999 V2000 |
| 3.9330 -1.5913 -0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.5139 -1.1347 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5309 -0.7696 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5464 -2.4515 -3.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6508 0.3017 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4338 -0.3493 -3.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4985 -1.8733 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8530 0.2357 0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7251 -0.0641 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3512 -0.7939 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8777 -0.2779 1.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8164 -0.1810 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0733 -1.0457 1.9558 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 6.1322 -2.2152 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7346 -2.6954 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0882 0.0180 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8199 0.8004 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0000 0.9817 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6782 2.0054 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1870 3.1832 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4711 -0.0479 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6870 0.5983 4.3911 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8179 1.2987 2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6634 -1.3019 4.1084 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7313 -1.0954 3.4730 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2388 -0.2412 1.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5956 -1.1567 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3077 -0.1762 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3460 1.8274 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5805 2.7472 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1467 1.3716 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1391 4.0195 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5416 -0.4382 3.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2014 -1.6685 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8907 -3.1188 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2961 -2.7843 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4390 0.8255 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2838 -1.9224 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2957 -1.0985 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0236 -0.5747 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0151 0.8482 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1070 -1.4296 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6816 -1.9311 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7006 -3.0404 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2160 -3.0214 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8009 -3.5837 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4911 2.6930 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1125 1.1921 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0511 3.8426 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4514 3.7229 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5244 2.3105 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5123 0.2230 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2119 0.1576 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4683 0.5230 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1032 0.2179 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4948 2.4571 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5789 1.1678 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9985 4.6677 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4249 4.6038 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6583 3.7861 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7 1 1 0 |
| 1 15 1 0 |
| 1 28 1 0 |
| 2 3 2 0 |
| 2 7 1 0 |
| 10 2 1 0 |
| 21 3 1 0 |
| 3 27 1 0 |
| 27 4 1 0 |
| 9 5 1 0 |
| 5 21 2 0 |
| 27 6 2 0 |
| 8 9 1 0 |
| 8 11 1 0 |
| 18 8 1 0 |
| 9 10 2 0 |
| 16 11 2 0 |
| 12 13 1 0 |
| 28 12 1 0 |
| 14 13 1 0 |
| 13 26 1 0 |
| 15 14 1 0 |
| 17 16 1 0 |
| 16 33 1 0 |
| 17 18 2 0 |
| 31 17 1 0 |
| 18 29 1 0 |
| 19 30 1 0 |
| 19 31 1 0 |
| 30 20 1 0 |
| 33 22 1 0 |
| 31 23 2 0 |
| 33 24 1 0 |
| 33 25 1 0 |
| 29 30 1 0 |
| 30 32 1 0 |
| 1 34 1 6 |
| 4 35 1 0 |
| 4 36 1 0 |
| 5 37 1 0 |
| 7 38 1 0 |
| 10 39 1 0 |
| 12 40 1 0 |
| 12 41 1 0 |
| 13 42 1 1 |
| 14 43 1 0 |
| 14 44 1 0 |
| 15 45 1 0 |
| 15 46 1 0 |
| 19 47 1 0 |
| 19 48 1 0 |
| 20 49 1 0 |
| 20 50 1 0 |
| 20 51 1 0 |
| 21 52 1 0 |
| 26 53 1 0 |
| 28 54 1 0 |
| 28 55 1 0 |
| 29 56 1 0 |
| 29 57 1 0 |
| 32 58 1 0 |
| 32 59 1 0 |
| 32 60 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
