REMARK Name = BDB009643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.419 -3.173 -0.803 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.490 -2.265 0.438 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.127 -1.583 0.603 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.753 -2.143 1.265 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.122 -0.421 -0.116 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.953 0.573 -0.333 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.348 -0.050 -0.635 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.632 -1.234 0.303 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.058 1.601 0.802 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.149 1.240 2.157 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.262 2.215 3.153 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.288 3.562 2.807 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.425 4.759 4.034 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.203 3.944 1.472 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.092 2.970 0.476 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.664 -0.366 -2.099 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.688 -0.498 -3.097 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.049 -0.774 -4.419 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.824 -0.938 -5.617 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.386 -0.919 -4.775 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.371 -0.789 -3.800 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.013 -0.514 -2.477 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.549 -0.013 -0.253 0.00 0.00 +0.091 C ATOM 24 C LIG 1 2.201 0.552 1.045 0.00 0.00 +0.107 C ATOM 25 N LIG 1 3.409 1.380 0.817 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 4.172 0.907 -0.336 0.00 0.00 +0.085 C ATOM 27 C LIG 1 3.358 1.095 -1.624 0.00 0.00 +0.017 C ATOM 28 C LIG 1 1.848 0.918 -1.434 0.00 0.00 +0.025 C BRANCH 25 29 ATOM 29 C LIG 1 4.218 1.464 2.063 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 C LIG 1 5.441 2.405 2.095 0.00 0.00 +0.402 C ATOM 31 F LIG 1 5.139 3.648 1.662 0.00 0.00 -0.169 F ATOM 32 F LIG 1 6.458 1.932 1.340 0.00 0.00 -0.169 F ATOM 33 F LIG 1 5.908 2.519 3.362 0.00 0.00 -0.169 F ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 5 23 BRANCH 2 34 ATOM 34 C LIG 1 -1.778 -3.102 1.718 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.168 -4.485 1.781 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.836 -5.508 1.731 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.172 -4.509 1.922 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 0.597 -3.618 1.871 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8