REMARK Name = BDB020400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.615 1.739 0.186 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.334 0.733 0.056 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.752 1.123 0.147 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.700 0.162 -0.591 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.450 -1.261 -0.326 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.220 -1.613 0.389 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.051 -0.708 -0.031 0.00 0.00 +0.127 C ATOM 8 O LIG 1 0.258 2.904 0.399 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.358 -2.228 -0.652 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.448 -1.772 -1.319 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.280 -2.907 -1.550 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -4.491 -4.082 -0.973 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -5.253 -4.814 0.124 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -3.272 -3.491 -0.399 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.572 -3.019 -3.031 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.898 -3.055 -3.489 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.177 -3.166 -4.853 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.136 -3.243 -5.776 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.814 -3.206 -5.338 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.533 -3.096 -3.975 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -2.176 1.282 1.627 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -3.312 2.048 1.819 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -3.614 2.659 1.072 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.573 0.750 2.558 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.769 2.389 3.150 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 -3.392 3.806 3.502 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -4.379 4.789 3.672 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -4.017 6.098 3.992 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -5.239 7.294 4.193 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -2.677 6.446 4.147 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -1.688 5.477 3.981 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.045 4.166 3.659 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 33 ATOM 33 C LIG 1 2.128 1.367 0.098 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 2.957 2.420 0.741 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 2.358 2.899 1.422 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 3.613 3.433 -0.095 0.00 0.00 +0.051 C ATOM 37 C LIG 1 4.543 4.216 0.844 0.00 0.00 +0.024 C BRANCH 36 39 ATOM 38 C LIG 1 3.311 5.380 -1.732 0.00 0.00 +0.005 C ATOM 39 C LIG 1 2.627 4.373 -0.813 0.00 0.00 +0.015 C ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 2.536 0.891 -1.312 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 3.495 -0.306 -1.312 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.842 -0.039 -0.633 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 5.779 -1.257 -0.678 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 N LIG 1 5.226 -2.458 -0.033 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 6.057 -3.635 -0.289 0.00 0.00 +0.084 C ATOM 46 C LIG 1 5.311 -4.908 0.131 0.00 0.00 +0.015 C ATOM 47 C LIG 1 4.493 -4.735 1.413 0.00 0.00 +0.002 C ATOM 48 C LIG 1 5.005 -3.559 2.230 0.00 0.00 +0.015 C ATOM 49 C LIG 1 4.995 -2.261 1.410 0.00 0.00 +0.084 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 1 33 TORSDOF 14