REMARK Name = BDB009671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.185 0.857 -0.329 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.966 0.107 0.266 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.685 -0.774 -0.815 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.970 -0.054 -2.144 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.325 1.332 -2.296 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.221 2.405 -1.640 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.064 1.353 -1.643 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.013 1.877 -2.227 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.663 -0.791 1.471 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.313 -0.551 2.699 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.103 -1.383 3.802 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.254 -2.479 3.690 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.006 -3.504 5.045 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.375 -2.756 2.481 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.160 -1.924 1.377 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.959 -1.462 -0.323 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.040 -0.731 0.197 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.184 -1.389 0.651 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.492 -0.473 1.293 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.274 -2.776 0.592 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.212 -3.513 0.071 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.064 -2.861 -0.384 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.283 1.521 0.450 0.00 0.00 +0.077 C BRANCH 23 25 ATOM 24 C LIG 1 0.059 2.671 2.386 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.154 1.692 1.977 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.709 1.016 0.071 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 2.972 -0.460 0.342 0.00 0.00 +0.045 C BRANCH 27 28 ATOM 28 C LIG 1 4.403 -0.967 0.063 0.00 0.00 +0.158 C ATOM 29 C LIG 1 4.797 -0.790 -1.407 0.00 0.00 +0.050 C BRANCH 28 30 ATOM 30 C LIG 1 5.459 -0.299 0.974 0.00 0.00 +0.418 C ATOM 31 F LIG 1 6.655 -0.923 0.828 0.00 0.00 -0.168 F ATOM 32 F LIG 1 5.122 -0.384 2.280 0.00 0.00 -0.168 F ATOM 33 F LIG 1 5.649 1.004 0.681 0.00 0.00 -0.168 F ENDBRANCH 28 30 BRANCH 28 34 ATOM 34 O LIG 1 4.355 -2.402 0.295 0.00 0.00 -0.380 OA ATOM 35 H LIG 1 5.276 -2.725 0.315 0.00 0.00 +0.211 HD ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.202 1.611 -3.825 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -0.514 2.877 -4.277 0.00 0.00 +0.306 C ATOM 38 O LIG 1 0.230 2.967 -5.242 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.871 3.982 -3.603 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.327 4.682 -4.021 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12