REMARK Name = BDB019280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.261 -0.068 0.288 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.302 -0.795 -0.436 0.00 0.00 +0.044 A ATOM 3 C LIG 1 4.011 -0.265 -0.560 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.908 -0.788 -1.216 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.970 0.099 -1.014 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.555 0.253 -1.399 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.404 -0.711 -0.692 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.627 0.193 -0.391 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.591 -0.420 0.598 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.835 -0.592 -0.013 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.914 -1.147 0.641 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.717 -1.542 1.965 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.474 -1.377 2.599 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.025 -2.240 2.841 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.804 -0.121 -1.318 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.580 -0.121 -1.963 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.395 -0.810 1.913 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -0.995 1.470 0.055 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -2.549 0.381 -1.647 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.249 0.885 -2.720 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.185 1.657 -0.819 0.00 0.00 +0.089 C ATOM 22 C LIG 1 1.424 2.168 -0.035 0.00 0.00 +0.143 C ATOM 23 N LIG 1 2.419 1.153 -0.284 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.718 0.968 0.037 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.649 1.712 0.762 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.934 1.166 0.875 0.00 0.00 +0.017 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -0.686 -2.026 -1.402 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -0.823 -3.198 -0.638 0.00 0.00 +0.141 A ATOM 29 F LIG 1 -0.685 -3.127 0.696 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.105 -4.427 -1.235 0.00 0.00 +0.053 A ATOM 31 BR LIG 1 -1.298 -5.986 -0.180 0.00 0.00 -0.047 Br ATOM 32 C LIG 1 -1.255 -4.514 -2.616 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -1.123 -3.364 -3.393 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.844 -2.132 -2.793 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 1 36 ATOM 35 O LIG 1 7.993 -1.704 -0.075 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.620 -0.650 0.405 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.459 0.119 1.123 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.298 -0.387 1.114 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 18 39 ATOM 39 C LIG 1 -1.829 2.674 0.087 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.738 2.693 1.280 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.871 3.942 2.118 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.180 2.734 2.682 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 5