REMARK Name = BDB019302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.609 -0.697 -0.177 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.638 -0.017 -0.927 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.421 0.305 -0.313 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.335 0.972 -0.830 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.448 1.005 0.140 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.936 1.575 0.078 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.894 0.576 -0.610 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.227 0.779 0.141 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.202 -0.356 -0.074 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.346 0.131 -0.712 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.406 -0.679 -1.060 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.295 -2.035 -0.749 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.153 -2.547 -0.109 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.586 -3.101 -1.151 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.245 1.500 -0.909 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.947 2.088 -1.333 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -4.092 -1.703 0.234 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.773 0.968 1.556 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.040 1.998 -0.422 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.708 3.174 -0.438 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.580 1.850 1.467 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.617 1.646 2.653 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.201 0.368 2.515 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.938 0.403 1.270 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.197 -0.065 1.012 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.140 -0.761 1.775 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.354 -1.075 1.151 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.950 0.617 -2.131 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.037 -0.591 -2.845 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.061 -1.751 -2.168 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.107 -0.610 -4.239 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.230 -2.101 -5.090 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.089 0.585 -4.952 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.003 1.795 -4.265 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.935 1.811 -2.868 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 7.017 -1.048 -0.031 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.923 -0.645 0.894 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 5.897 -1.025 -0.843 0.00 0.00 +0.245 C ATOM 39 O LIG 1 5.939 -1.226 -2.051 0.00 0.00 -0.270 OA BRANCH 36 41 ATOM 40 C LIG 1 8.585 -2.723 -0.975 0.00 0.00 +0.036 C ATOM 41 C LIG 1 8.390 -1.269 -0.583 0.00 0.00 +0.078 C ATOM 42 C LIG 1 9.513 -0.697 0.310 0.00 0.00 +0.187 C ATOM 43 O LIG 1 9.699 0.436 -0.571 0.00 0.00 -0.375 OA ATOM 44 C LIG 1 8.866 -0.191 -1.583 0.00 0.00 +0.187 C ENDBRANCH 36 41 ENDBRANCH 1 38 BRANCH 18 45 ATOM 45 C LIG 1 -3.780 1.508 2.481 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 -4.697 0.431 2.980 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -6.166 0.420 2.630 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -5.736 0.777 4.021 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 18 45 TORSDOF 5