REMARK Name = BDB058362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.129 -0.721 -0.409 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.002 -0.047 -1.159 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.394 -0.999 0.050 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.599 -1.647 1.075 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.535 -0.512 -0.860 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.676 -0.206 -0.005 0.00 0.00 -0.299 N ATOM 7 H LIG 1 4.022 -0.986 0.544 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.768 1.031 0.598 0.00 0.00 +0.261 C ATOM 9 O LIG 1 2.973 1.937 0.362 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 4.863 1.150 1.532 0.00 0.00 +0.103 A ATOM 11 N LIG 1 6.031 0.420 1.484 0.00 0.00 -0.351 N ATOM 12 H LIG 1 6.246 -0.275 0.779 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 6.877 0.782 2.509 0.00 0.00 +0.047 A ATOM 14 C LIG 1 6.240 1.792 3.227 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.891 2.353 4.344 0.00 0.00 +0.030 A ATOM 16 C LIG 1 8.158 1.877 4.691 0.00 0.00 +0.042 A ATOM 17 C LIG 1 8.777 0.867 3.956 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 8.969 2.553 6.053 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 8.146 0.299 2.844 0.00 0.00 +0.027 A ATOM 20 C LIG 1 4.992 2.029 2.592 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 2.847 -1.627 -1.869 0.00 0.00 +0.068 C BRANCH 21 22 ATOM 22 C LIG 1 3.933 -1.254 -2.856 0.00 0.00 -0.027 A ATOM 23 C LIG 1 5.292 -1.550 -2.649 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 5.854 -2.376 -1.234 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 6.253 -1.176 -3.594 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.873 -0.494 -4.751 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.532 -0.183 -4.964 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.570 -0.557 -4.024 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.062 -1.090 0.356 0.00 0.00 +0.169 C BRANCH 29 32 ATOM 30 N LIG 1 -3.344 -1.787 -0.280 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -3.341 -2.218 0.649 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.267 -0.989 -0.604 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -2.298 -0.192 -1.545 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.662 -1.521 -0.850 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -5.225 -0.312 -0.057 0.00 0.00 +0.238 C ATOM 36 N LIG 1 -4.866 0.898 -0.629 0.00 0.00 -0.284 N ATOM 37 H LIG 1 -4.179 0.849 -1.380 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 -5.809 -0.458 1.014 0.00 0.00 -0.273 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.237 2.193 -0.213 0.00 0.00 +0.033 A ATOM 40 C LIG 1 -4.677 3.273 -0.907 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -5.018 4.588 -0.576 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -5.919 4.835 0.455 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.478 3.767 1.153 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -6.141 2.452 0.819 0.00 0.00 +0.023 A ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 45 ATOM 45 C LIG 1 -5.554 -2.759 -0.716 0.00 0.00 +0.043 C BRANCH 45 46 ATOM 46 C LIG 1 -6.896 -2.575 -1.423 0.00 0.00 +0.123 C BRANCH 46 48 ATOM 47 O LIG 1 -7.483 -4.851 -0.754 0.00 0.00 -0.251 OA ATOM 48 C LIG 1 -7.789 -3.769 -1.222 0.00 0.00 +0.305 C BRANCH 48 49 ATOM 49 O LIG 1 -9.045 -3.536 -1.650 0.00 0.00 -0.481 OA ATOM 50 H LIG 1 -9.529 -4.362 -1.445 0.00 0.00 +0.295 HD ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 34 45 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 51 ATOM 51 C LIG 1 -1.270 -0.156 1.555 0.00 0.00 +0.152 C BRANCH 51 52 ATOM 52 C LIG 1 -2.494 -0.559 2.324 0.00 0.00 +0.307 C ATOM 53 O LIG 1 -2.913 -1.701 2.442 0.00 0.00 -0.251 OA BRANCH 52 54 ATOM 54 O LIG 1 -3.165 0.492 2.829 0.00 0.00 -0.481 OA ATOM 55 H LIG 1 -4.023 0.135 3.150 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 1 29 TORSDOF 17