REMARK Name = BDB000248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.839 -1.060 -0.380 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.992 -1.644 -1.192 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.449 -0.624 -0.119 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.696 0.275 0.686 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.560 -1.341 -0.920 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.800 -0.578 -0.752 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -3.044 -0.406 0.225 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -3.227 0.308 -1.703 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -2.817 0.277 -2.862 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.249 1.352 -1.268 0.00 0.00 +0.100 C BRANCH 10 11 ATOM 11 C LIG 1 -5.667 0.796 -1.116 0.00 0.00 +0.179 C BRANCH 11 12 ATOM 12 S LIG 1 -5.880 -0.521 0.066 0.00 0.00 -0.025 S ATOM 13 O LIG 1 -5.023 -0.254 1.205 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 -5.725 -1.781 -0.649 0.00 0.00 -0.174 OA BRANCH 12 15 ATOM 15 C LIG 1 -7.617 -0.425 0.641 0.00 0.00 +0.079 C ATOM 16 C LIG 1 -8.584 -0.450 -0.549 0.00 0.00 +0.035 C ATOM 17 C LIG 1 -7.843 0.848 1.469 0.00 0.00 +0.035 C ATOM 18 C LIG 1 -7.890 -1.647 1.538 0.00 0.00 +0.035 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 -3.698 2.193 -0.099 0.00 0.00 +0.049 C BRANCH 19 20 ATOM 20 C LIG 1 -4.595 3.327 0.331 0.00 0.00 -0.047 A ATOM 21 C LIG 1 -5.185 3.315 1.603 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -6.028 4.351 2.003 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.283 5.415 1.142 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.687 5.448 -0.117 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.844 4.410 -0.521 0.00 0.00 +0.003 A ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -1.710 -2.819 -0.537 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 C LIG 1 -2.380 -3.060 0.772 0.00 0.00 +0.038 A ATOM 28 N LIG 1 -3.733 -3.286 0.876 0.00 0.00 -0.348 N ATOM 29 H LIG 1 -4.408 -3.254 0.118 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -4.018 -3.497 2.193 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -2.947 -3.373 2.945 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 -1.929 -3.076 2.075 0.00 0.00 +0.133 A ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 1.997 -0.366 0.189 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 2.291 0.956 -0.596 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 O LIG 1 3.196 1.760 0.160 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 3.167 2.656 -0.237 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.797 0.760 -2.047 0.00 0.00 +0.046 C BRANCH 37 38 ATOM 38 C LIG 1 4.336 0.758 -2.229 0.00 0.00 +0.080 C BRANCH 38 41 ATOM 39 N LIG 1 6.245 2.289 -1.696 0.00 0.00 -0.315 N ATOM 40 H LIG 1 6.472 3.257 -1.497 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.916 2.162 -2.005 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.240 3.184 -2.127 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 7.027 1.269 -1.021 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 8.415 1.764 -0.619 0.00 0.00 +0.018 C BRANCH 44 46 ATOM 45 C LIG 1 9.763 3.144 1.004 0.00 0.00 +0.004 C ATOM 46 C LIG 1 8.366 2.759 0.543 0.00 0.00 -0.002 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 47 ATOM 47 C LIG 1 4.799 0.230 -3.617 0.00 0.00 -0.005 C ATOM 48 C LIG 1 4.114 0.925 -4.799 0.00 0.00 +0.008 C ATOM 49 C LIG 1 4.624 -1.289 -3.727 0.00 0.00 +0.008 C ENDBRANCH 38 47 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 50 ATOM 50 C LIG 1 3.227 -1.292 0.282 0.00 0.00 +0.028 C BRANCH 50 51 ATOM 51 C LIG 1 3.213 -2.418 1.340 0.00 0.00 -0.009 C ATOM 52 C LIG 1 2.165 -3.506 1.079 0.00 0.00 +0.003 C ATOM 53 C LIG 1 2.292 -4.645 2.089 0.00 0.00 +0.000 C ATOM 54 C LIG 1 2.211 -4.135 3.527 0.00 0.00 +0.000 C ATOM 55 C LIG 1 3.217 -3.018 3.795 0.00 0.00 +0.000 C ATOM 56 C LIG 1 3.089 -1.887 2.777 0.00 0.00 +0.003 C ENDBRANCH 50 51 ENDBRANCH 33 50 ENDBRANCH 1 33 TORSDOF 22