REMARK Name = BDB019315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.516 -0.785 1.820 0.00 0.00 +0.039 A ATOM 2 C LIG 1 4.536 0.165 1.483 0.00 0.00 +0.041 A ATOM 3 C LIG 1 3.524 -0.241 0.606 0.00 0.00 +0.070 A ATOM 4 C LIG 1 3.466 -1.522 0.062 0.00 0.00 +0.089 A ATOM 5 N LIG 1 2.377 -1.662 -0.763 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 1.761 -0.499 -0.732 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.479 -0.141 -1.424 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -0.713 -0.786 -0.679 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -1.805 0.297 -0.732 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.887 0.118 0.312 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.119 -0.056 -0.322 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.292 -0.253 0.374 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.206 -0.271 1.767 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.977 -0.092 2.425 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.635 -0.510 2.698 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.970 0.020 -1.700 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.715 -0.056 -2.378 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.801 0.108 1.695 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.024 1.565 -0.579 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -2.645 0.248 -2.059 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.244 0.396 -3.204 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.166 1.388 -1.450 0.00 0.00 +0.071 C ATOM 23 C LIG 1 1.380 2.250 -1.065 0.00 0.00 +0.041 C ATOM 24 C LIG 1 2.033 1.770 0.223 0.00 0.00 +0.125 C ATOM 25 C LIG 1 4.459 -2.456 0.392 0.00 0.00 +0.030 A ATOM 26 N LIG 1 2.434 0.388 0.070 0.00 0.00 -0.327 N ATOM 27 C LIG 1 5.484 -2.075 1.270 0.00 0.00 +0.015 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -1.121 -2.186 -1.115 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.506 -3.121 -0.139 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.500 -2.758 1.154 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.903 -4.413 -0.485 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.381 -5.540 0.727 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.923 -4.800 -1.822 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.548 -3.889 -2.807 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.151 -2.593 -2.457 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 39 ATOM 36 N LIG 1 7.249 -1.337 3.452 0.00 0.00 -0.325 N ATOM 37 H LIG 1 7.880 -1.012 4.175 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 6.871 -2.267 3.554 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 6.592 -0.359 2.757 0.00 0.00 +0.242 C ATOM 40 O LIG 1 6.860 0.822 2.934 0.00 0.00 -0.270 OA ENDBRANCH 1 39 BRANCH 19 41 ATOM 41 C LIG 1 -1.817 2.768 -0.877 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.272 3.974 -0.164 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.993 3.957 1.321 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.149 4.753 0.790 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 19 41 TORSDOF 4