REMARK Name = BDB060877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.150 -3.298 0.876 0.00 0.00 +0.236 C ATOM 2 N LIG 1 -0.929 -4.114 1.256 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -2.126 -3.385 1.700 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.908 -3.115 3.189 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.897 -4.173 3.630 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.596 -4.988 2.369 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.503 -2.304 1.515 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.542 -2.175 0.829 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.508 -1.360 1.389 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.518 -1.306 2.403 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -2.122 -1.998 -0.313 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.878 -0.115 0.726 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 C LIG 1 -3.021 0.998 1.368 0.00 0.00 +0.237 C ATOM 14 N LIG 1 -2.715 2.096 0.595 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -1.983 3.222 1.164 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -1.408 3.951 -0.055 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -2.438 3.665 -1.146 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -2.886 2.238 -0.838 0.00 0.00 +0.109 C ATOM 19 O LIG 1 -2.677 0.923 2.554 0.00 0.00 -0.274 OA BRANCH 15 20 ATOM 20 C LIG 1 -2.938 4.143 1.950 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -4.157 4.203 1.770 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -2.332 4.995 2.835 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -1.460 4.731 3.278 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -2.977 5.530 3.406 0.00 0.00 +0.145 HD ENDBRANCH 15 20 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 -5.363 0.211 0.927 0.00 0.00 +0.043 C BRANCH 25 26 ATOM 26 C LIG 1 -6.291 -0.811 0.275 0.00 0.00 +0.123 C BRANCH 26 27 ATOM 27 C LIG 1 -6.450 -2.058 1.101 0.00 0.00 +0.305 C ATOM 28 O LIG 1 -6.009 -3.166 0.846 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -7.176 -1.849 2.215 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -7.231 -2.732 2.638 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 31 ATOM 31 C LIG 1 0.835 -3.717 -0.444 0.00 0.00 +0.156 C ATOM 32 C LIG 1 1.435 -5.114 -0.368 0.00 0.00 +0.038 C BRANCH 31 34 ATOM 33 C LIG 1 2.448 -2.511 -1.921 0.00 0.00 +0.234 C ATOM 34 N LIG 1 1.861 -2.710 -0.698 0.00 0.00 -0.303 N ATOM 35 H LIG 1 2.025 -2.049 0.058 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 2.231 -3.216 -2.906 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.350 -1.266 -1.983 0.00 0.00 +0.163 C BRANCH 37 40 ATOM 38 C LIG 1 6.451 -2.467 -3.784 0.00 0.00 +0.109 C ATOM 39 C LIG 1 5.583 -2.070 -2.622 0.00 0.00 +0.211 C ATOM 40 N LIG 1 4.381 -1.511 -2.995 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.025 -1.815 -3.894 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.926 -2.245 -1.457 0.00 0.00 -0.276 OA ENDBRANCH 37 40 BRANCH 37 43 ATOM 43 C LIG 1 2.467 -0.053 -2.333 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 3.098 1.258 -1.915 0.00 0.00 -0.045 A ATOM 45 C LIG 1 4.069 1.874 -2.715 0.00 0.00 +0.007 A ATOM 46 C LIG 1 4.683 3.058 -2.298 0.00 0.00 +0.046 A ATOM 47 C LIG 1 4.325 3.637 -1.081 0.00 0.00 +0.132 A ATOM 48 C LIG 1 3.369 3.029 -0.271 0.00 0.00 +0.046 A ATOM 49 C LIG 1 2.755 1.845 -0.688 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 O LIG 1 4.985 4.781 -0.728 0.00 0.00 -0.404 OA BRANCH 50 51 ATOM 51 P LIG 1 4.269 6.019 -0.007 0.00 0.00 +0.528 P ATOM 52 O LIG 1 3.613 5.775 1.310 0.00 0.00 -0.216 OA BRANCH 51 53 ATOM 53 O LIG 1 5.416 7.132 0.083 0.00 0.00 -0.293 OA ATOM 54 H LIG 1 5.941 7.019 0.896 0.00 0.00 +0.223 HD ENDBRANCH 51 53 BRANCH 51 55 ATOM 55 O LIG 1 3.287 6.640 -1.107 0.00 0.00 -0.293 OA ATOM 56 H LIG 1 2.427 6.186 -1.125 0.00 0.00 +0.223 HD ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 33 37 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 18