REMARK Name = BDB062675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.478 -0.860 0.360 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.483 -0.271 -0.666 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.861 -1.035 -0.319 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.243 -2.471 -0.063 0.00 0.00 +0.067 C ATOM 5 N LIG 1 1.033 -2.255 0.648 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 1.742 -2.886 0.254 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.446 1.240 -0.877 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.966 2.181 0.022 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.519 1.776 1.175 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.941 3.551 -0.257 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.601 4.683 0.864 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.389 4.019 -1.445 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.140 3.110 -2.353 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.107 1.741 -2.072 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.885 -1.211 -1.477 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.491 -1.435 -2.812 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -0.197 -1.515 -3.145 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.403 -1.619 -3.853 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.760 -1.624 -3.583 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.891 -1.859 -4.854 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.199 -1.466 -2.277 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.272 -1.277 -1.242 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.658 0.218 0.171 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.232 0.878 0.822 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.920 -0.887 -0.195 0.00 0.00 +0.235 C ATOM 26 O LIG 1 3.312 -1.828 -0.884 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.523 1.712 0.413 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.978 0.557 -0.190 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.742 -0.172 -1.102 0.00 0.00 +0.028 A ATOM 30 C LIG 1 7.040 0.239 -1.417 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.583 1.380 -0.820 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.822 2.119 0.096 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.216 3.481 1.989 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.691 2.353 1.301 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.965 1.772 -1.188 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.674 1.213 -2.003 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.398 2.854 -0.515 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.309 2.987 -0.851 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -1.471 -0.485 1.048 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -1.704 0.961 1.174 0.00 0.00 -0.312 NA ATOM 41 H LIG 1 -1.500 1.248 2.132 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.038 1.452 0.813 0.00 0.00 +0.056 C ATOM 43 C LIG 1 -4.135 0.988 1.793 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -5.315 1.966 1.884 0.00 0.00 +0.085 C ATOM 45 N LIG 1 -5.509 2.653 0.610 0.00 0.00 -0.305 NA ATOM 46 C LIG 1 -6.764 3.398 0.580 0.00 0.00 +0.104 C ATOM 47 C LIG 1 -4.371 3.528 0.287 0.00 0.00 +0.085 C ATOM 48 C LIG 1 -3.022 2.984 0.779 0.00 0.00 +0.034 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.143 -3.450 0.728 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -0.884 -4.974 0.543 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -1.225 -5.409 -0.895 0.00 0.00 +0.010 C ATOM 52 C LIG 1 0.563 -5.376 0.863 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -1.821 -5.734 1.508 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 12