REMARK Name = BDB062664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.259 0.878 -1.198 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.270 -0.002 -1.998 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.938 -0.241 -1.013 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.090 -0.352 0.323 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.905 0.748 0.244 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.466 1.613 0.562 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.022 0.493 -3.408 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.023 -0.428 -4.472 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.205 -1.726 -4.213 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.278 -0.026 -5.783 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.301 -1.175 -7.066 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.532 1.314 -6.063 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.530 2.246 -5.027 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.277 1.841 -3.712 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.717 -1.512 -1.449 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.573 -2.769 -0.841 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -0.736 -2.954 0.185 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.285 -3.893 -1.263 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.167 -3.790 -2.325 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.049 -5.169 -2.850 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.338 -2.572 -2.967 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.622 -1.450 -2.534 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.486 0.459 -0.308 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.964 0.639 0.550 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.723 0.454 -1.456 0.00 0.00 +0.235 C ATOM 26 O LIG 1 3.125 0.218 -2.592 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.386 0.264 1.159 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.858 0.182 -0.148 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.697 -0.162 -1.210 0.00 0.00 +0.028 A ATOM 30 C LIG 1 7.051 -0.428 -0.985 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.576 -0.350 0.308 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.742 -0.003 1.379 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.974 0.677 3.476 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.491 0.624 2.139 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 9.005 -0.625 0.595 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.528 -0.586 1.693 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.710 -0.937 -0.506 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.617 -1.098 -0.171 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 -1.905 1.009 -0.967 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -3.058 0.848 -0.077 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -3.614 0.036 -0.349 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.919 2.028 -0.065 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -5.092 1.820 0.863 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -4.885 1.677 2.244 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.964 1.483 3.107 0.00 0.00 +0.046 A ATOM 46 C LIG 1 -7.253 1.431 2.593 0.00 0.00 +0.117 A ATOM 47 C LIG 1 -7.483 1.566 1.228 0.00 0.00 +0.046 A ATOM 48 C LIG 1 -6.402 1.759 0.364 0.00 0.00 +0.008 A BRANCH 46 49 ATOM 49 O LIG 1 -8.280 1.242 3.471 0.00 0.00 -0.507 OA ATOM 50 H LIG 1 -9.114 1.230 2.974 0.00 0.00 +0.292 HD ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 51 ATOM 51 C LIG 1 -0.882 -0.307 1.650 0.00 0.00 +0.025 C BRANCH 51 52 ATOM 52 C LIG 1 -0.155 -0.715 2.967 0.00 0.00 -0.036 C ATOM 53 C LIG 1 0.313 -2.179 2.923 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -1.171 -0.571 4.123 0.00 0.00 +0.010 C ATOM 55 C LIG 1 1.048 0.185 3.280 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 14