REMARK Name = BDB019234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.308 0.661 -0.183 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.309 -0.822 -0.339 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.103 -1.548 0.725 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.038 -2.387 0.112 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -3.895 -3.192 0.829 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.798 -3.139 2.220 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.871 -2.294 2.858 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.841 -4.120 3.178 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.979 -2.249 -1.268 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.589 -2.701 -1.934 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.013 -1.486 2.107 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.037 -1.295 -1.648 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.872 -0.888 -2.787 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.196 -1.159 -0.307 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.804 -0.048 -1.181 0.00 0.00 +0.082 C ATOM 16 C LIG 1 2.217 0.277 -0.810 0.00 0.00 +0.116 A ATOM 17 N LIG 1 3.181 -0.562 -0.498 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.293 0.213 -0.284 0.00 0.00 +0.090 A ATOM 19 C LIG 1 4.002 1.566 -0.455 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.958 2.577 -0.300 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.251 2.175 0.054 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.557 0.819 0.248 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.592 -0.179 0.066 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.675 1.570 -0.788 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.810 2.702 -1.035 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.430 2.428 -0.451 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.189 1.146 -1.033 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.581 -2.602 -0.602 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.711 -3.130 -1.893 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.479 -2.353 -2.959 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.059 -4.468 -2.099 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 1.198 -5.102 -3.695 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 1.285 -5.310 -1.013 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.161 -4.810 0.280 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.813 -3.471 0.482 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.924 0.403 0.627 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.510 -0.531 0.112 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.431 1.148 1.633 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.785 1.744 2.057 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.598 1.315 -0.450 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -2.867 2.415 0.587 0.00 0.00 +0.018 C BRANCH 41 43 ATOM 42 C LIG 1 -5.416 2.298 0.452 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -4.177 3.187 0.331 0.00 0.00 -0.016 C ATOM 44 C LIG 1 -4.287 4.357 1.312 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 6