REMARK Name = BDB062658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.914 -0.399 0.886 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.052 0.031 -0.250 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.472 -0.481 0.220 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -1.010 -1.786 0.980 0.00 0.00 +0.068 C ATOM 5 N LIG 1 0.203 -1.398 1.717 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.031 -0.994 2.623 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.086 1.468 -0.737 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.116 1.756 -2.097 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.427 0.757 -2.937 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.016 3.052 -2.598 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.236 3.377 -4.269 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.356 4.098 -1.744 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.560 3.839 -0.391 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.427 2.538 0.107 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.404 -0.916 -0.946 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -3.784 -0.649 -0.987 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -4.389 0.028 -0.002 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.606 -1.074 -2.032 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.066 -1.808 -3.076 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.071 -2.337 -4.365 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.716 -2.126 -3.069 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.902 -1.695 -2.014 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.058 -0.016 -0.195 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.775 0.955 -0.094 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.206 -1.003 0.274 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.401 -2.211 0.183 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.918 1.026 -1.303 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.292 -0.164 -0.864 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.897 -1.397 -1.115 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.122 -1.456 -1.782 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.751 -0.277 -2.185 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.149 0.968 -1.961 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.679 3.374 -1.668 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.231 2.187 -1.024 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.053 -0.371 -2.879 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.278 -1.161 -3.777 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.966 0.491 -2.383 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.704 0.921 -1.546 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 -2.098 0.521 1.255 0.00 0.00 +0.118 C BRANCH 39 40 ATOM 40 N LIG 1 -2.580 1.774 0.699 0.00 0.00 -0.314 N ATOM 41 H LIG 1 -3.268 1.720 -0.042 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -2.572 2.934 1.433 0.00 0.00 +0.216 C ATOM 43 O LIG 1 -1.961 3.099 2.480 0.00 0.00 -0.276 OA BRANCH 42 44 ATOM 44 C LIG 1 -3.353 4.039 0.826 0.00 0.00 +0.075 C ATOM 45 C LIG 1 -4.436 4.718 1.630 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -4.808 3.859 0.459 0.00 0.00 +0.013 C ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 47 ATOM 47 C LIG 1 -2.071 -2.428 1.902 0.00 0.00 +0.025 C BRANCH 47 48 ATOM 48 C LIG 1 -1.850 -3.912 2.321 0.00 0.00 -0.036 C ATOM 49 C LIG 1 -1.915 -4.842 1.095 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -0.514 -4.128 3.047 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -2.991 -4.306 3.282 0.00 0.00 +0.010 C ENDBRANCH 47 48 ENDBRANCH 4 47 TORSDOF 12