REMARK Name = BDB043881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.368 -1.184 -0.553 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.675 -2.074 0.022 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.746 -2.054 1.036 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.785 -2.497 -0.682 0.00 0.00 +0.231 C ATOM 5 O LIG 1 -1.930 -2.318 -1.889 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.829 -3.258 0.165 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 N LIG 1 -4.202 -3.071 -0.409 0.00 0.00 -0.304 NA ATOM 8 H LIG 1 -4.090 -3.220 -1.421 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 -4.685 -1.683 -0.248 0.00 0.00 +0.104 C BRANCH 9 10 ATOM 10 C LIG 1 -5.125 -1.277 1.186 0.00 0.00 +0.094 C BRANCH 10 11 ATOM 11 N LIG 1 -5.376 0.160 1.254 0.00 0.00 -0.277 N ATOM 12 H LIG 1 -6.256 0.526 0.915 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 -4.350 1.057 1.236 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -3.173 0.762 1.368 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.851 2.289 1.002 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.970 3.429 0.819 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -4.915 4.613 0.567 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -3.081 3.246 -0.418 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -3.146 3.715 2.080 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.310 -2.094 1.743 0.00 0.00 +0.058 C BRANCH 20 21 ATOM 21 C LIG 1 -7.632 -1.915 1.029 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -8.544 -0.941 1.463 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.763 -0.768 0.803 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.085 -1.570 -0.290 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.190 -2.545 -0.725 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.969 -2.717 -0.070 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -2.424 -4.748 0.156 0.00 0.00 +0.083 C BRANCH 27 28 ATOM 28 C LIG 1 -3.196 -5.569 1.132 0.00 0.00 +0.037 A ATOM 29 N LIG 1 -4.569 -5.615 1.142 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -5.177 -5.096 0.520 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.945 -6.433 2.166 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.905 -6.928 2.795 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.812 -6.401 2.159 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 1.131 -1.907 -1.703 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 O LIG 1 1.475 -3.247 -1.304 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 0.746 -3.554 -0.735 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.404 -1.248 -2.237 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.655 -0.517 -1.762 0.00 0.00 -0.304 N ATOM 39 H LIG 1 4.747 -0.499 -2.771 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.483 -0.985 -1.202 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.352 -1.145 0.006 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.886 -0.400 -0.977 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 6.608 0.842 -1.529 0.00 0.00 +0.234 C ATOM 44 N LIG 1 6.160 2.023 -0.977 0.00 0.00 -0.310 N ATOM 45 H LIG 1 5.274 2.005 -0.486 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 7.449 0.796 -2.422 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 6.661 3.300 -1.427 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 6.491 4.346 -0.356 0.00 0.00 -0.030 A ATOM 49 C LIG 1 5.668 5.462 -0.560 0.00 0.00 +0.005 A ATOM 50 C LIG 1 5.512 6.419 0.446 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.188 6.280 1.659 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.009 5.174 1.873 0.00 0.00 +0.000 A ATOM 53 C LIG 1 7.155 4.211 0.873 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.710 -1.692 -1.111 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 8.810 -0.878 0.122 0.00 0.00 +0.007 C ATOM 56 C LIG 1 7.744 -1.964 0.001 0.00 0.00 -0.015 C ATOM 57 C LIG 1 7.081 -2.216 1.357 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 58 ATOM 58 C LIG 1 -0.256 0.174 -0.950 0.00 0.00 +0.060 C BRANCH 58 59 ATOM 59 C LIG 1 0.688 1.336 -1.148 0.00 0.00 -0.046 A ATOM 60 C LIG 1 0.655 2.066 -2.346 0.00 0.00 +0.004 A ATOM 61 C LIG 1 1.496 3.163 -2.532 0.00 0.00 +0.000 A ATOM 62 C LIG 1 2.367 3.553 -1.518 0.00 0.00 +0.000 A ATOM 63 C LIG 1 2.400 2.847 -0.317 0.00 0.00 +0.000 A ATOM 64 C LIG 1 1.562 1.746 -0.131 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 24