REMARK Name = BDB019306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.471 0.574 0.516 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.332 1.190 1.054 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.126 0.478 1.059 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.887 0.867 1.509 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.093 -0.157 1.283 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.380 -0.231 1.546 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.159 0.478 0.416 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.439 -0.372 0.272 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.166 -0.121 -1.030 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.435 0.398 -0.759 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.324 0.747 -1.754 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.904 0.562 -3.071 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.631 0.042 -3.366 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.968 0.972 -4.362 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.643 0.482 0.610 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.486 0.807 1.060 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.749 -0.304 -2.338 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.923 -1.765 0.454 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.535 0.031 1.322 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.462 -0.034 2.540 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.954 -1.677 1.579 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.877 -2.777 1.507 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.177 -2.481 0.448 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.787 -1.198 0.722 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.090 -0.820 0.551 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.217 -1.464 0.030 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.416 -0.739 0.025 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.345 1.983 0.553 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.230 2.794 -0.589 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.950 2.222 -1.772 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.406 4.176 -0.522 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.273 5.147 -1.938 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.700 4.782 0.696 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.819 3.998 1.842 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.644 2.612 1.772 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 6.019 2.076 1.461 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 5.741 1.345 0.517 0.00 0.00 +0.245 C ATOM 38 N LIG 1 6.552 1.187 -0.586 0.00 0.00 -0.304 N ATOM 39 H LIG 1 6.350 0.438 -1.234 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 7.930 1.641 -0.546 0.00 0.00 +0.129 C ATOM 41 C LIG 1 8.869 0.632 0.102 0.00 0.00 +0.162 C ATOM 42 C LIG 1 10.217 1.105 -0.426 0.00 0.00 +0.193 C ATOM 43 O LIG 1 9.991 1.630 -1.748 0.00 0.00 -0.375 OA ATOM 44 C LIG 1 8.574 1.817 -1.916 0.00 0.00 +0.184 C BRANCH 41 45 ATOM 45 O LIG 1 8.572 -0.691 -0.382 0.00 0.00 -0.388 OA ATOM 46 H LIG 1 9.269 -1.280 -0.043 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 38 40 ENDBRANCH 1 37 BRANCH 18 47 ATOM 47 C LIG 1 -3.943 -2.797 0.697 0.00 0.00 +0.089 C BRANCH 47 48 ATOM 48 C LIG 1 -4.570 -3.257 -0.585 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -6.027 -3.001 -0.888 0.00 0.00 +0.005 C ATOM 50 C LIG 1 -5.571 -4.388 -0.547 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 18 47 TORSDOF 6