REMARK Name = BDB020260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 0.035 -0.085 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -1.116 0.067 0.045 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.792 -1.059 -0.407 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.184 -1.882 -1.109 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.714 1.375 0.313 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -1.009 2.507 -0.451 0.00 0.00 +0.130 C ATOM 7 N LIG 1 0.432 2.536 -0.230 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.124 3.712 -0.474 0.00 0.00 +0.408 C ATOM 9 O LIG 1 0.590 4.719 -0.928 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.047 1.342 0.351 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 2.118 -1.623 0.329 0.00 0.00 -0.310 N ATOM 12 H LIG 1 2.294 -1.546 -0.666 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.945 -1.075 0.810 0.00 0.00 +0.235 C ATOM 14 O LIG 1 0.460 -1.388 1.897 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 2.721 -2.749 1.003 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 5.725 -4.072 -0.957 0.00 0.00 +0.125 A ATOM 17 C LIG 1 6.774 -3.304 -0.415 0.00 0.00 +0.008 A ATOM 18 C LIG 1 6.473 -2.341 0.565 0.00 0.00 +0.009 A ATOM 19 C LIG 1 5.170 -2.171 1.031 0.00 0.00 +0.006 A ATOM 20 C LIG 1 4.132 -2.955 0.520 0.00 0.00 -0.027 A ATOM 21 C LIG 1 4.418 -3.896 -0.483 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 5.046 -5.750 -2.522 0.00 0.00 +0.277 C ATOM 23 O LIG 1 6.077 -4.959 -1.942 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 8.196 -3.444 -0.915 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 9.178 -3.414 0.172 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 10.098 -3.615 -0.215 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 8.964 -4.182 0.809 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 -3.264 -1.358 0.013 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 -4.212 -1.362 -1.126 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -5.074 -1.812 -0.825 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.492 -0.085 -1.783 0.00 0.00 +0.054 C ATOM 32 C LIG 1 -5.930 -0.084 -2.357 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -5.987 -0.634 -3.776 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -5.163 0.225 -4.738 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.007 0.961 -4.057 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -3.445 0.157 -2.891 0.00 0.00 +0.019 C ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 -3.791 -0.730 1.319 0.00 0.00 +0.031 C BRANCH 37 38 ATOM 38 C LIG 1 -5.037 -1.405 1.944 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -5.543 -0.544 3.124 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -6.362 -1.317 4.160 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -7.060 -2.523 3.554 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -6.060 -3.507 2.949 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.787 -2.845 2.409 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 3 28 BRANCH 8 44 ATOM 44 O LIG 1 2.470 3.603 -0.143 0.00 0.00 -0.411 OA BRANCH 44 45 ATOM 45 C LIG 1 3.247 4.759 -0.342 0.00 0.00 +0.141 A ATOM 46 C LIG 1 3.793 5.415 0.782 0.00 0.00 +0.025 A ATOM 47 C LIG 1 4.629 6.533 0.557 0.00 0.00 -0.014 A ATOM 48 C LIG 1 5.188 7.210 1.654 0.00 0.00 +0.008 A ATOM 49 C LIG 1 4.931 6.793 2.961 0.00 0.00 +0.001 A ATOM 50 C LIG 1 4.112 5.693 3.190 0.00 0.00 +0.001 A ATOM 51 C LIG 1 4.894 6.948 -0.760 0.00 0.00 +0.009 A ATOM 52 C LIG 1 4.351 6.269 -1.853 0.00 0.00 +0.004 A ATOM 53 C LIG 1 3.547 5.010 2.112 0.00 0.00 +0.012 A ATOM 54 C LIG 1 3.532 5.165 -1.647 0.00 0.00 +0.047 A ENDBRANCH 44 45 ENDBRANCH 8 44 TORSDOF 13