REMARK Name = BDB023781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.641 -0.416 -0.250 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.463 -1.507 -0.120 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.769 -1.067 -0.243 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.846 -2.034 -0.160 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.367 -3.307 0.085 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -6.187 -4.483 0.181 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -5.262 -5.508 0.816 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.868 -5.102 0.345 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -4.009 -3.621 0.166 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -7.031 -1.754 -0.302 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.738 0.333 -0.452 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -3.027 -2.779 0.080 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.410 0.712 -0.435 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.827 1.265 -0.638 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -6.120 1.782 -1.902 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -5.381 1.419 -2.963 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -7.184 2.666 -2.070 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -7.538 3.300 -3.641 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -7.970 3.049 -0.972 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -7.686 2.541 0.307 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -6.612 1.643 0.459 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.442 2.893 1.547 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.111 2.463 2.645 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.515 3.724 1.428 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -10.000 4.012 2.265 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.774 4.123 0.532 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -9.015 3.926 -1.164 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -9.029 4.158 -2.115 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.190 -0.429 -0.141 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.787 0.365 -1.484 0.00 0.00 -0.283 N ATOM 31 H LIG 1 1.223 0.142 -2.375 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.499 -0.124 -1.461 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -0.989 -0.420 -2.556 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.809 0.495 0.621 0.00 0.00 +0.126 A ATOM 35 N LIG 1 3.463 1.376 1.578 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.260 1.989 1.495 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.014 2.937 2.419 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.315 1.734 0.515 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.071 2.755 0.385 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.626 0.751 -0.420 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.901 0.172 -0.389 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 6.014 0.985 -1.388 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.858 -0.305 -0.569 0.00 0.00 +0.086 C ATOM 44 N LIG 1 5.066 -0.081 0.663 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.819 -0.034 1.933 0.00 0.00 +0.122 C ATOM 46 C LIG 1 7.227 0.562 1.723 0.00 0.00 +0.104 C ATOM 47 N LIG 1 8.073 -0.225 0.792 0.00 0.00 -0.292 NA ATOM 48 C LIG 1 7.250 -0.919 -0.225 0.00 0.00 +0.107 C BRANCH 47 49 ATOM 49 C LIG 1 9.083 0.653 0.166 0.00 0.00 +0.108 C ATOM 50 C LIG 1 10.234 -0.172 -0.445 0.00 0.00 +0.181 C ATOM 51 O LIG 1 11.215 0.626 0.277 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 10.164 1.071 1.183 0.00 0.00 +0.181 C ENDBRANCH 47 49 ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8