| # created with PyMOL 2.4.1 | |
| @<TRIPOS>MOLECULE | |
| 1a3e_T16_H_1 | |
| 35 36 1 | |
| SMALL | |
| USER_CHARGES | |
| @<TRIPOS>ATOM | |
| 1 C1 11.881 -10.870 21.966 C.3 1 T161 0.000 | |
| 2 O1A 16.272 -10.358 17.579 O.3 1 T161 0.000 | |
| 3 O1B 14.026 -10.026 17.487 O.3 1 T161 0.000 | |
| 4 C2 13.208 -11.504 21.517 C.3 1 T161 0.000 | |
| 5 C3 13.707 -10.651 20.348 C.3 1 T161 0.000 | |
| 6 C4 14.926 -11.104 19.550 C.3 1 T161 0.000 | |
| 7 N5 16.166 -11.101 20.371 N.pl3 1 T161 0.000 | |
| 8 C6 16.858 -12.411 20.497 C.2 1 T161 0.000 | |
| 9 O6 16.492 -13.380 19.853 O.2 1 T161 0.000 | |
| 10 C7 18.184 -12.451 21.219 C.3 1 T161 0.000 | |
| 11 C7A 19.407 -12.383 20.231 C.3 1 T161 0.000 | |
| 12 C7B 20.209 -13.712 20.443 C.3 1 T161 0.000 | |
| 13 C7C 19.383 -14.735 21.259 C.3 1 T161 0.000 | |
| 14 N8 18.299 -13.833 21.793 N.pl3 1 T161 0.000 | |
| 15 C9 17.437 -14.152 22.910 C.2 1 T161 0.000 | |
| 16 O9 16.398 -13.433 23.019 O.2 1 T161 0.000 | |
| 17 C10 17.224 -15.319 23.881 C.3 1 T161 0.000 | |
| 18 C11 18.224 -15.780 24.882 C.3 1 T161 0.000 | |
| 19 N12 16.548 -16.276 23.081 N.pl3 1 T161 0.000 | |
| 20 C13 16.154 -17.599 22.710 C.2 1 T161 0.000 | |
| 21 O13 17.082 -18.409 22.633 O.2 1 T161 0.000 | |
| 22 C14 14.759 -17.932 22.169 C.3 1 T161 0.000 | |
| 23 C15 14.668 -18.644 20.833 C.3 1 T161 0.000 | |
| 24 C16 14.874 -17.830 19.563 C.3 1 T161 0.000 | |
| 25 C17 13.667 -17.873 18.607 C.3 1 T161 0.000 | |
| 26 O17 13.149 -16.768 18.334 O.3 1 T161 0.000 | |
| 27 C21 19.576 -15.117 24.944 C.2 1 T161 0.000 | |
| 28 C22 20.673 -15.828 24.391 C.2 1 T161 0.000 | |
| 29 C23 21.975 -15.307 24.529 C.2 1 T161 0.000 | |
| 30 C24 22.189 -14.112 25.210 C.2 1 T161 0.000 | |
| 31 C25 21.087 -13.407 25.780 C.2 1 T161 0.000 | |
| 32 C26 19.788 -13.926 25.647 C.2 1 T161 0.000 | |
| 33 B 15.133 -10.165 18.302 B 1 T161 0.000 | |
| 34 BR1 12.385 -9.870 23.381 Br 1 T161 0.000 | |
| 35 BR2 11.412 -12.142 23.000 Br 1 T161 0.000 | |
| @<TRIPOS>BOND | |
| 1 1 4 1 | |
| 2 4 5 1 | |
| 3 5 6 1 | |
| 4 6 7 1 | |
| 5 6 33 1 | |
| 6 7 8 1 | |
| 7 8 10 1 | |
| 8 8 9 2 | |
| 9 10 11 1 | |
| 10 10 14 1 | |
| 11 11 12 1 | |
| 12 12 13 1 | |
| 13 13 14 1 | |
| 14 14 15 1 | |
| 15 15 17 1 | |
| 16 15 16 2 | |
| 17 17 18 1 | |
| 18 17 19 1 | |
| 19 18 27 1 | |
| 20 19 20 1 | |
| 21 20 22 1 | |
| 22 20 21 2 | |
| 23 22 23 1 | |
| 24 23 24 1 | |
| 25 24 25 1 | |
| 26 25 26 1 | |
| 27 27 28 ar | |
| 28 27 32 ar | |
| 29 28 29 ar | |
| 30 29 30 ar | |
| 31 30 31 ar | |
| 32 31 32 ar | |
| 33 2 33 1 | |
| 34 3 33 1 | |
| 35 1 34 1 | |
| 36 1 35 1 | |
| @<TRIPOS>SUBSTRUCTURE | |
| 1 T161 1 GROUP 1 H T16 | |