REMARK Name = BDB027372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.833 0.025 -0.403 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.104 -0.294 0.595 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.041 -1.556 1.177 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -0.984 -2.478 0.853 0.00 0.00 -0.252 NA ATOM 5 C LIG 1 -1.874 -2.157 -0.116 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -1.819 -0.918 -0.753 0.00 0.00 +0.037 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.896 -3.178 -0.449 0.00 0.00 +0.091 A ATOM 8 N LIG 1 -3.718 -2.901 -1.499 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -4.659 -3.822 -1.813 0.00 0.00 +0.165 A ATOM 10 CL LIG 1 -5.646 -3.386 -3.147 0.00 0.00 -0.059 Cl ATOM 11 C LIG 1 -4.834 -5.020 -1.142 0.00 0.00 +0.160 A ATOM 12 F LIG 1 -5.780 -5.900 -1.495 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.996 -5.302 -0.076 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.017 -4.372 0.275 0.00 0.00 +0.033 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.100 0.616 0.952 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.286 0.647 0.060 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.495 -0.215 0.560 0.00 0.00 +0.075 C ATOM 18 C LIG 1 3.785 0.204 2.026 0.00 0.00 +0.031 C ATOM 19 C LIG 1 2.553 0.071 2.922 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.363 0.855 2.378 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.708 0.051 -0.358 0.00 0.00 +0.064 A ATOM 22 N LIG 1 5.821 0.593 0.195 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 6.882 0.810 -0.610 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 8.241 1.501 0.175 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 6.913 0.517 -1.959 0.00 0.00 +0.040 A ATOM 26 C LIG 1 5.775 -0.042 -2.522 0.00 0.00 +0.005 A ATOM 27 C LIG 1 4.662 -0.280 -1.718 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 3.187 -1.668 0.586 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 2.886 -1.986 -0.331 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 4.040 -2.178 0.820 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.884 1.386 -1.057 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -4.886 3.851 0.102 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -3.549 3.436 0.219 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -2.541 3.772 1.102 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -1.506 3.055 0.716 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.803 2.268 -0.365 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -3.107 2.500 -0.702 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -3.813 1.943 -1.700 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -5.081 2.403 -1.703 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -5.650 3.303 -0.871 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -5.472 4.782 0.951 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -6.477 4.682 0.982 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -4.980 4.878 1.833 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7