REMARK Name = BDB030652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.103 0.436 0.705 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.332 -0.955 0.861 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.228 -1.796 1.017 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.074 -1.282 1.021 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.291 0.092 0.864 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.805 0.952 0.703 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.660 -1.423 0.823 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.099 -1.880 -0.513 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -4.020 -3.420 -0.681 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -4.481 -3.825 -2.085 0.00 0.00 +0.026 C ATOM 11 N LIG 1 -4.709 -4.182 0.399 0.00 0.00 -0.297 NA ATOM 12 C LIG 1 -6.165 -4.029 0.373 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -4.106 -3.771 1.699 0.00 0.00 +0.071 C ATOM 14 C LIG 1 -4.699 -4.518 2.898 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -4.122 -2.239 1.966 0.00 0.00 +0.123 C ENDBRANCH 2 7 BRANCH 5 16 ATOM 16 N LIG 1 1.607 0.626 0.871 0.00 0.00 -0.219 N ATOM 17 N LIG 1 1.850 1.950 0.704 0.00 0.00 -0.060 NA ATOM 18 N LIG 1 3.159 2.154 0.762 0.00 0.00 -0.124 NA ATOM 19 C LIG 1 3.768 0.946 0.968 0.00 0.00 +0.167 A ATOM 20 C LIG 1 2.801 -0.035 1.036 0.00 0.00 +0.149 A BRANCH 19 21 ATOM 21 C LIG 1 5.207 0.780 1.093 0.00 0.00 +0.266 C ATOM 22 N LIG 1 5.909 1.962 0.993 0.00 0.00 -0.310 N ATOM 23 H LIG 1 5.374 2.808 0.813 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 5.738 -0.313 1.262 0.00 0.00 -0.268 OA BRANCH 22 25 ATOM 25 C LIG 1 7.349 2.034 1.087 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 8.037 2.096 -0.277 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 7.915 0.781 -1.064 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 N LIG 1 8.609 0.854 -2.362 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 10.081 0.739 -2.245 0.00 0.00 +0.112 C ATOM 30 C LIG 1 10.584 -0.680 -1.916 0.00 0.00 +0.175 C ATOM 31 O LIG 1 10.101 -1.641 -2.862 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 8.669 -1.618 -2.917 0.00 0.00 +0.175 C ATOM 33 C LIG 1 8.147 -0.217 -3.278 0.00 0.00 +0.112 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 5 16 BRANCH 1 35 ATOM 34 C LIG 1 -3.378 2.585 0.422 0.00 0.00 +0.250 C ATOM 35 N LIG 1 -3.267 1.225 0.585 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -4.112 0.666 0.684 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 -2.461 3.382 0.275 0.00 0.00 -0.270 OA BRANCH 34 42 ATOM 38 C LIG 1 -8.231 2.979 1.984 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -7.093 3.295 1.053 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -5.807 2.745 1.219 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -5.521 1.684 2.559 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -4.771 3.101 0.332 0.00 0.00 +0.057 A ATOM 43 C LIG 1 -5.017 4.017 -0.709 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -6.291 4.540 -0.914 0.00 0.00 +0.061 A ATOM 45 C LIG 1 -7.300 4.200 -0.002 0.00 0.00 +0.148 A ATOM 46 F LIG 1 -8.516 4.750 -0.163 0.00 0.00 -0.203 F BRANCH 44 47 ATOM 47 N LIG 1 -6.494 5.542 -1.874 0.00 0.00 -0.356 N ATOM 48 H LIG 1 -7.475 5.700 -2.094 0.00 0.00 +0.142 HD ATOM 49 H LIG 1 -5.902 5.479 -2.695 0.00 0.00 +0.142 HD ENDBRANCH 44 47 ENDBRANCH 34 42 ENDBRANCH 1 35 TORSDOF 10