REMARK Name = BDB005159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.479 0.807 2.212 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.372 0.855 1.127 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.649 0.281 1.213 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -3.028 -0.344 2.402 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.147 -0.402 3.485 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.879 0.166 3.391 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.480 0.385 0.078 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.084 0.874 -0.713 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.725 -0.191 -0.102 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -5.299 -0.961 0.658 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.391 0.150 -1.391 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -5.299 1.430 -1.952 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.947 1.711 -3.159 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -6.701 0.723 -3.815 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -6.799 -0.551 -3.237 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -6.154 -0.834 -2.030 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 C LIG 1 -7.388 1.042 -5.123 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -8.156 2.163 -5.050 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.498 1.265 -6.130 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -8.211 0.052 -5.563 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 0.906 1.395 2.097 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 1.863 0.324 1.907 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.477 -0.495 1.453 0.00 0.00 +0.148 HD BRANCH 22 29 ATOM 24 C LIG 1 6.345 -1.034 0.414 0.00 0.00 +0.040 C ATOM 25 C LIG 1 5.903 -2.454 0.136 0.00 0.00 +0.046 C ATOM 26 C LIG 1 4.726 -2.927 0.998 0.00 0.00 +0.033 C ATOM 27 C LIG 1 3.783 -1.826 1.376 0.00 0.00 -0.013 C ATOM 28 C LIG 1 4.157 -0.534 1.341 0.00 0.00 +0.037 A ATOM 29 C LIG 1 3.210 0.564 1.722 0.00 0.00 +0.130 A ATOM 30 N LIG 1 3.659 1.774 1.878 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 4.987 2.005 1.674 0.00 0.00 +0.223 A ATOM 32 N LIG 1 5.874 1.159 1.254 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 5.509 -0.136 0.983 0.00 0.00 +0.084 A BRANCH 24 37 ATOM 34 N LIG 1 8.324 0.385 0.453 0.00 0.00 -0.326 N ATOM 35 H LIG 1 9.234 0.645 0.104 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.752 1.073 0.934 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 7.748 -0.748 -0.016 0.00 0.00 +0.240 C ATOM 38 O LIG 1 8.371 -1.513 -0.745 0.00 0.00 -0.271 OA ENDBRANCH 24 37 ENDBRANCH 22 29 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7