REMARK Name = BDB019242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.630 0.614 -0.798 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.588 -0.317 -0.890 0.00 0.00 +0.044 A ATOM 3 C LIG 1 4.272 0.156 -0.823 0.00 0.00 +0.090 A ATOM 4 N LIG 1 3.094 -0.547 -0.869 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 2.138 0.353 -0.779 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.660 0.123 -0.825 0.00 0.00 +0.082 C ATOM 7 C LIG 1 0.212 -1.092 0.015 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.243 -0.723 0.394 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -1.804 -1.563 1.518 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -2.916 -2.268 1.054 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -3.633 -3.134 1.852 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.201 -3.285 3.170 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -2.086 -2.580 3.660 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -4.051 -4.351 4.222 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.170 -1.951 -0.272 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -3.936 -2.299 -0.829 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -1.377 -1.707 2.829 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.108 0.715 0.710 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.264 -1.009 -0.755 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.313 -0.500 -1.864 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.188 1.308 -0.269 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.633 2.439 0.373 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.847 2.790 -0.477 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.669 1.613 -0.659 0.00 0.00 -0.327 N ATOM 25 C LIG 1 4.035 1.523 -0.685 0.00 0.00 +0.069 A ATOM 26 C LIG 1 5.062 2.471 -0.615 0.00 0.00 +0.029 A ATOM 27 C LIG 1 6.374 1.987 -0.678 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 0.438 -2.489 -0.547 0.00 0.00 -0.004 A ATOM 29 C LIG 1 0.281 -2.827 -1.898 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.103 -1.896 -2.782 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.497 -4.132 -2.349 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.283 -4.532 -4.012 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.876 -5.131 -1.457 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.039 -4.821 -0.109 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.822 -3.515 0.339 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 8.397 -0.728 -1.656 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 8.019 0.110 -0.859 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.808 0.654 0.093 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.328 1.177 0.763 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -2.251 1.485 1.184 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.439 1.802 0.262 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.153 2.747 -0.906 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.475 3.456 -1.209 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.437 3.066 -0.094 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -4.545 2.546 1.020 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5