REMARK Name = BDB020454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.740 0.548 -0.417 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.579 1.247 -0.050 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.389 0.530 0.132 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.145 0.986 0.492 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.369 -0.076 0.521 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.084 -0.112 0.875 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.978 0.670 -0.102 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.366 0.071 0.221 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.421 0.331 -0.831 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.466 1.072 -0.273 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.567 1.469 -1.000 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.607 1.095 -2.344 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.570 0.343 -2.924 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.956 1.558 -3.310 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.224 1.312 1.072 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.838 1.808 1.701 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.465 -0.049 -2.163 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.103 -1.388 0.409 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.021 0.746 1.484 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.595 0.765 2.629 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.703 -1.531 0.861 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.018 -2.477 -0.120 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.510 -2.533 0.176 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.082 -1.205 0.204 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.380 -0.850 -0.053 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.520 -1.574 -0.414 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.703 -0.844 -0.595 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.890 2.189 -0.086 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.085 2.895 -1.285 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.326 2.210 -2.414 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.034 4.289 -1.326 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.289 5.133 -2.806 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.781 5.011 -0.163 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.580 4.331 1.037 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.634 2.933 1.075 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 36 ATOM 36 C LIG 1 6.989 1.339 -0.603 0.00 0.00 +0.339 C ATOM 37 O LIG 1 7.058 2.546 -0.435 0.00 0.00 -0.245 OA BRANCH 36 39 ATOM 38 C LIG 1 9.249 1.224 -1.178 0.00 0.00 +0.280 C ATOM 39 O LIG 1 8.015 0.533 -0.978 0.00 0.00 -0.464 OA ENDBRANCH 36 39 ENDBRANCH 1 36 BRANCH 18 40 ATOM 40 C LIG 1 -3.083 -2.087 1.242 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.986 -3.570 1.028 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.237 -4.459 1.992 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.738 -4.502 1.946 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5