REMARK Name = BDB018004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.907 0.442 -0.130 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.355 1.793 -0.371 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.726 2.874 0.624 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.477 3.862 -0.020 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.954 4.982 0.627 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.652 5.107 1.982 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.895 4.131 2.652 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.217 6.482 2.852 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.655 3.542 -1.356 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.167 4.086 -2.035 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.424 3.003 1.972 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.038 2.339 -1.683 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.062 1.823 -2.790 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.176 1.585 -0.525 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.275 0.090 -0.884 0.00 0.00 +0.103 C ATOM 16 C LIG 1 1.676 -0.464 -0.667 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.506 -0.305 -1.565 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 1.959 -1.061 0.568 0.00 0.00 -0.271 N ATOM 19 C LIG 1 0.880 -1.686 1.329 0.00 0.00 +0.115 C ATOM 20 C LIG 1 -0.367 -0.828 1.381 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -0.829 -0.540 -0.041 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 0.902 2.583 -1.409 0.00 0.00 -0.004 A ATOM 23 C LIG 1 1.416 3.758 -0.835 0.00 0.00 +0.145 A ATOM 24 F LIG 1 1.268 3.955 0.485 0.00 0.00 -0.204 F ATOM 25 C LIG 1 2.077 4.717 -1.604 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 2.692 6.151 -0.876 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 2.239 4.520 -2.972 0.00 0.00 +0.023 A ATOM 28 C LIG 1 1.736 3.362 -3.563 0.00 0.00 +0.002 A ATOM 29 C LIG 1 1.074 2.403 -2.789 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 3.319 -1.378 0.928 0.00 0.00 +0.036 A ATOM 31 C LIG 1 4.379 -0.550 0.524 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.704 -0.824 0.889 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.001 -1.940 1.675 0.00 0.00 +0.059 A ATOM 34 C LIG 1 4.957 -2.772 2.090 0.00 0.00 +0.017 A ATOM 35 C LIG 1 3.633 -2.491 1.724 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 7.387 -2.283 2.095 0.00 0.00 +0.339 C ATOM 37 O LIG 1 7.658 -3.247 2.794 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.275 -1.385 1.601 0.00 0.00 -0.464 OA ATOM 39 C LIG 1 9.631 -1.653 1.961 0.00 0.00 +0.280 C ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 18 30 BRANCH 1 40 ATOM 40 C LIG 1 -3.112 0.290 0.664 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 -4.859 -2.633 -1.088 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -4.194 -1.424 -0.859 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -3.816 -1.031 0.436 0.00 0.00 -0.030 A ATOM 44 C LIG 1 -4.132 -1.869 1.511 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -4.791 -3.079 1.290 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -5.151 -3.461 -0.006 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 -5.148 -2.880 -2.400 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 -5.066 -5.238 -2.958 0.00 0.00 +0.048 C ATOM 49 C LIG 1 -5.941 -4.018 -2.731 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 8