REMARK Name = BDB043166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.550 1.253 -0.110 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.801 1.095 0.923 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.599 0.520 0.596 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.466 -0.488 0.643 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.014 2.300 0.803 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.849 0.105 1.458 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.570 0.436 -0.246 0.00 0.00 +0.401 C ATOM 8 N LIG 1 5.163 0.578 1.047 0.00 0.00 -0.269 N ATOM 9 H LIG 1 5.584 1.360 1.528 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 4.946 -0.179 -1.099 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.720 1.117 -0.428 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 8.607 2.027 -1.528 0.00 0.00 +0.055 C ATOM 13 C LIG 1 7.378 1.127 -1.721 0.00 0.00 +0.107 C ATOM 14 C LIG 1 7.855 -0.280 -2.102 0.00 0.00 +0.055 C ATOM 15 C LIG 1 6.486 1.741 -2.807 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.698 -0.006 2.980 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.543 -1.110 3.571 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.766 -0.820 4.188 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.552 -1.846 4.716 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.124 -3.170 4.630 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.912 -3.470 4.013 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.124 -2.446 3.485 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.760 0.457 0.039 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.891 1.103 -0.406 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.866 2.105 -0.568 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.785 -0.673 0.528 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.236 0.546 -0.211 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 -3.691 0.845 1.237 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -5.025 0.198 1.663 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.014 -1.332 1.477 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -5.982 -2.074 2.403 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.174 -1.214 2.793 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.740 0.052 3.533 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.355 0.559 3.118 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.195 1.132 -1.271 0.00 0.00 +0.172 C BRANCH 35 36 ATOM 36 O LIG 1 -4.114 2.572 -1.237 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -4.698 2.881 -1.955 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -3.841 0.645 -2.686 0.00 0.00 +0.263 C BRANCH 38 39 ATOM 39 O LIG 1 -4.785 1.151 -3.643 0.00 0.00 -0.474 OA BRANCH 39 40 ATOM 40 C LIG 1 -5.927 0.384 -3.772 0.00 0.00 +0.215 A ATOM 41 N LIG 1 -6.170 -0.610 -2.892 0.00 0.00 -0.221 NA ATOM 42 C LIG 1 -7.316 -1.304 -3.068 0.00 0.00 +0.114 A ATOM 43 C LIG 1 -8.232 -1.042 -4.076 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -7.957 -0.005 -4.961 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -6.784 0.727 -4.807 0.00 0.00 +0.067 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.909 1.524 -1.585 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 1.199 0.289 -2.376 0.00 0.00 +0.038 A ATOM 48 N LIG 1 2.440 -0.301 -2.441 0.00 0.00 -0.348 N ATOM 49 H LIG 1 3.292 -0.013 -1.966 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.328 -1.407 -3.236 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.108 -1.549 -3.699 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.400 -0.500 -3.176 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18