REMARK Name = BDB023460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.156 1.072 1.034 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.309 1.722 0.117 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.038 1.207 -0.097 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.041 1.765 -0.901 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.181 0.964 -0.731 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.841 -0.260 0.054 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.051 2.816 -1.508 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.550 0.087 0.550 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.359 -0.548 1.469 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.930 -1.627 2.136 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.650 -0.069 1.709 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.676 -1.519 -0.841 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.490 -1.421 -2.236 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.280 -2.553 -3.032 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.208 -3.809 -2.443 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.059 -5.200 -3.417 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.322 -3.936 -1.065 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.534 -2.800 -0.276 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.579 1.584 1.306 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 5.470 0.481 0.768 0.00 0.00 +0.095 A ATOM 21 N LIG 1 6.043 -0.467 1.597 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.736 -1.259 0.811 0.00 0.00 +0.199 A ATOM 23 N LIG 1 6.646 -0.867 -0.492 0.00 0.00 -0.339 N ATOM 24 C LIG 1 7.279 -1.523 -1.607 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.855 0.242 -0.541 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 6.133 2.527 3.141 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.786 1.891 2.808 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.794 2.803 0.578 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.758 2.908 0.518 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.644 -0.359 1.231 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.909 -1.009 1.183 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -3.919 -0.221 2.022 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -4.866 -1.141 2.575 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -4.378 -2.463 2.347 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -2.929 -2.326 1.938 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -2.430 1.716 -0.622 0.00 0.00 +0.147 C BRANCH 36 37 ATOM 37 C LIG 1 -3.684 1.225 -1.323 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -4.934 1.851 -1.052 0.00 0.00 -0.016 A ATOM 39 C LIG 1 -6.096 1.386 -1.702 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -6.039 0.346 -2.631 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -4.808 -0.227 -2.937 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -3.648 0.221 -2.299 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 -7.231 -0.111 -3.283 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -8.188 -0.492 -3.817 0.00 0.00 -0.191 NA ENDBRANCH 40 43 BRANCH 38 45 ATOM 45 C LIG 1 -5.023 3.040 -0.109 0.00 0.00 +0.191 C BRANCH 45 46 ATOM 46 O LIG 1 -6.355 3.512 0.037 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -6.319 4.275 0.639 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12