REMARK Name = BDB011205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.280 0.597 -0.307 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.305 0.105 0.564 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.886 0.636 0.164 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.308 0.544 0.584 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -2.917 1.484 -0.406 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.955 2.051 -1.282 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.095 2.862 -2.182 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.696 1.484 -0.883 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.659 1.479 -1.197 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.306 1.819 -0.407 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.127 1.625 0.717 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.602 1.203 1.878 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.492 1.930 0.683 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.476 1.686 2.078 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.071 2.444 -0.472 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.277 2.660 -1.593 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.911 2.352 -1.558 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.871 -0.879 0.560 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.969 -1.706 -0.586 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.521 -1.286 -1.960 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.494 -3.009 -0.454 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.917 -3.494 0.781 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.550 -5.088 0.906 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.826 -2.696 1.911 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.306 -1.406 1.799 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 26 C LIG 1 4.962 0.816 0.394 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.593 1.092 0.382 0.00 0.00 +0.026 A ATOM 28 C LIG 1 2.702 0.244 -0.293 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.193 -0.880 -0.988 0.00 0.00 +0.129 A ATOM 30 C LIG 1 4.565 -1.158 -0.958 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.446 -0.318 -0.266 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 8.056 2.814 1.234 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.147 1.857 0.654 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.334 1.545 -0.289 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.864 1.729 1.146 0.00 0.00 +0.244 C ATOM 36 O LIG 1 5.446 2.337 2.124 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.264 -1.641 -1.651 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 2.731 -2.746 -2.410 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.461 -0.797 1.705 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.692 -2.248 1.287 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.488 -0.332 2.737 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6