REMARK Name = BDB023806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.082 -0.404 -2.144 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.802 -1.020 -1.157 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.885 -0.225 -0.861 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.826 -0.705 0.128 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.534 -1.998 0.600 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.501 -2.596 1.517 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -3.994 -2.638 2.957 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -3.076 -3.826 3.236 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -1.808 -3.852 2.389 0.00 0.00 +0.008 C ATOM 10 C LIG 1 -2.075 -4.004 0.894 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -2.359 -2.665 0.237 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -4.776 -0.029 0.518 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.814 0.939 -1.683 0.00 0.00 +0.017 A ATOM 14 N LIG 1 -1.476 -2.212 -0.611 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -1.676 0.794 -2.460 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.698 2.091 -1.781 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.088 2.621 -3.017 0.00 0.00 +0.170 A ATOM 18 F LIG 1 -3.649 2.076 -4.163 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.947 3.715 -3.081 0.00 0.00 +0.201 A ATOM 20 F LIG 1 -5.294 4.207 -4.281 0.00 0.00 -0.199 F ATOM 21 C LIG 1 -5.454 4.289 -1.917 0.00 0.00 +0.167 A ATOM 22 C LIG 1 -5.099 3.754 -0.672 0.00 0.00 +0.081 A ATOM 23 C LIG 1 -4.192 2.685 -0.611 0.00 0.00 +0.028 A BRANCH 22 24 ATOM 24 C LIG 1 -5.693 4.313 0.567 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -6.174 5.441 0.569 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -5.744 3.510 1.671 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -5.636 2.503 1.607 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -6.280 3.859 2.455 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -6.298 5.362 -2.047 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -6.470 5.735 -1.153 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 13 16 BRANCH 1 31 ATOM 31 C LIG 1 0.093 -0.950 -2.795 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 1.599 -1.256 -0.918 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.883 -1.933 -0.645 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 1.363 -0.542 -2.081 0.00 0.00 +0.237 C ATOM 35 O LIG 1 2.091 0.329 -2.550 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 4.790 -0.104 0.700 0.00 0.00 +0.127 A ATOM 37 N LIG 1 4.851 -0.941 1.755 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 3.875 -1.861 1.907 0.00 0.00 +0.235 A ATOM 39 F LIG 1 3.990 -2.680 2.966 0.00 0.00 -0.182 F ATOM 40 C LIG 1 2.796 -2.005 1.053 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 1.629 -3.243 1.329 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 2.704 -1.136 -0.033 0.00 0.00 +0.060 A ATOM 43 C LIG 1 3.712 -0.179 -0.192 0.00 0.00 +0.068 A BRANCH 36 46 ATOM 44 C LIG 1 5.830 2.383 -1.405 0.00 0.00 +0.030 C ATOM 45 C LIG 1 6.325 1.052 -0.839 0.00 0.00 +0.097 C ATOM 46 N LIG 1 5.792 0.869 0.542 0.00 0.00 -0.308 N ATOM 47 C LIG 1 6.846 0.835 1.575 0.00 0.00 +0.135 C ATOM 48 C LIG 1 7.939 -0.182 1.201 0.00 0.00 +0.179 C ATOM 49 O LIG 1 8.424 -0.076 -0.150 0.00 0.00 -0.376 OA ATOM 50 C LIG 1 7.877 1.045 -0.852 0.00 0.00 +0.182 C ENDBRANCH 36 46 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 7