REMARK Name = BDB020405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 1.508 -0.474 0.00 0.00 +0.233 C ATOM 2 N LIG 1 1.378 1.049 -1.125 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.712 1.491 -0.625 0.00 0.00 +0.179 C ATOM 4 C LIG 1 3.841 0.509 -1.017 0.00 0.00 +0.141 C ATOM 5 N LIG 1 3.397 -0.880 -0.830 0.00 0.00 -0.282 N ATOM 6 C LIG 1 2.176 -1.268 -1.546 0.00 0.00 +0.128 C ATOM 7 C LIG 1 1.424 -0.042 -2.111 0.00 0.00 +0.127 C ATOM 8 O LIG 1 0.339 2.292 0.478 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.965 -1.677 0.123 0.00 0.00 +0.282 C ATOM 10 O LIG 1 3.440 -2.929 0.200 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 3.963 -3.470 1.411 0.00 0.00 +0.231 C ATOM 12 C LIG 1 5.185 -2.600 1.682 0.00 0.00 +0.152 C ATOM 13 C LIG 1 5.369 -2.284 3.158 0.00 0.00 +0.037 C ATOM 14 N LIG 1 4.920 -1.357 0.935 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 4.274 -4.940 1.254 0.00 0.00 -0.005 A ATOM 16 C LIG 1 4.911 -5.432 0.104 0.00 0.00 +0.007 A ATOM 17 C LIG 1 5.219 -6.789 -0.016 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.896 -7.670 1.012 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.266 -7.197 2.162 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.959 -5.839 2.285 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 3.055 2.895 -1.170 0.00 0.00 +0.235 C ATOM 22 N LIG 1 2.216 3.899 -0.741 0.00 0.00 -0.310 N ATOM 23 H LIG 1 1.474 3.661 -0.080 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.001 3.112 -1.923 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.440 5.277 -1.094 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 1.303 6.151 -0.639 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.358 6.628 -1.559 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -0.698 7.429 -1.126 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -1.841 8.020 -2.268 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -0.835 7.755 0.222 0.00 0.00 +0.020 A ATOM 31 C LIG 1 0.093 7.277 1.145 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.157 6.479 0.718 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 33 ATOM 33 C LIG 1 -1.152 1.044 -0.972 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.182 2.049 -0.617 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -2.057 2.257 0.380 0.00 0.00 +0.123 HD BRANCH 34 37 ATOM 36 C LIG 1 -3.076 4.297 -0.712 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -2.090 3.318 -1.356 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -2.428 3.163 -2.839 0.00 0.00 +0.023 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 -1.499 -0.302 -0.302 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -2.545 -1.141 -1.050 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 -3.953 -0.550 -1.153 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -4.684 -0.288 0.175 0.00 0.00 +0.084 C BRANCH 42 43 ATOM 43 N LIG 1 -5.159 -1.449 0.925 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -6.065 -2.341 0.212 0.00 0.00 +0.084 C ATOM 45 C LIG 1 -6.668 -3.361 1.176 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -5.601 -4.202 1.878 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -4.202 -3.607 1.752 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -4.207 -2.081 1.830 0.00 0.00 +0.084 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 13