REMARK Name = BDB064324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.623 1.098 0.617 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.700 1.573 -0.031 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.777 0.689 0.662 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -3.046 0.578 -0.135 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -4.043 1.334 0.487 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -5.286 1.499 -0.099 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.537 0.843 -1.304 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.551 0.058 -1.919 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.076 1.008 -2.057 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.617 1.984 1.678 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -3.458 2.969 1.452 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -3.288 -0.074 -1.336 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.342 1.293 1.979 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -0.989 -0.629 0.842 0.00 0.00 +0.068 C ATOM 15 N LIG 1 0.327 -0.179 1.347 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 0.253 0.027 2.346 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.963 3.072 -0.074 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -1.705 3.592 -1.153 0.00 0.00 +0.016 A ATOM 19 C LIG 1 -2.005 4.960 -1.254 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -1.563 5.823 -0.244 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.828 5.328 0.831 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -0.529 3.966 0.914 0.00 0.00 +0.004 A BRANCH 19 23 ATOM 23 C LIG 1 -2.818 5.490 -2.408 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -4.139 5.610 -2.096 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -2.765 4.702 -3.518 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -2.418 6.729 -2.813 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 2 17 BRANCH 1 29 ATOM 27 N LIG 1 2.539 -0.197 -0.124 0.00 0.00 -0.281 N ATOM 28 H LIG 1 2.230 -0.744 0.681 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.723 0.867 -0.447 0.00 0.00 +0.235 C ATOM 30 O LIG 1 1.853 1.611 -1.414 0.00 0.00 -0.274 OA BRANCH 27 32 ATOM 31 C LIG 1 4.315 -1.819 -0.233 0.00 0.00 +0.142 A ATOM 32 C LIG 1 3.680 -0.686 -0.789 0.00 0.00 +0.076 A ATOM 33 C LIG 1 4.199 -0.099 -1.945 0.00 0.00 +0.028 A ATOM 34 C LIG 1 5.340 -0.631 -2.554 0.00 0.00 +0.017 A ATOM 35 C LIG 1 5.971 -1.751 -2.005 0.00 0.00 +0.062 A ATOM 36 C LIG 1 5.458 -2.343 -0.843 0.00 0.00 +0.062 A BRANCH 31 38 ATOM 37 C LIG 1 4.361 -3.445 1.518 0.00 0.00 +0.277 C ATOM 38 O LIG 1 3.733 -2.323 0.907 0.00 0.00 -0.493 OA ENDBRANCH 31 38 BRANCH 35 39 ATOM 39 C LIG 1 7.187 -2.344 -2.613 0.00 0.00 +0.337 C ATOM 40 O LIG 1 7.823 -3.278 -2.159 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 7.544 -1.745 -3.762 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 8.346 -2.233 -4.047 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 35 39 ENDBRANCH 27 32 ENDBRANCH 1 29 BRANCH 14 43 ATOM 43 C LIG 1 -1.635 -1.692 1.756 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -1.147 -3.162 1.586 0.00 0.00 -0.036 C ATOM 45 C LIG 1 0.372 -3.301 1.766 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -1.844 -4.019 2.663 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -1.545 -3.712 0.203 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 14 43 TORSDOF 9