REMARK Name = BDB029088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.197 -3.246 -0.619 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -4.380 -2.729 -0.074 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -5.372 -3.569 0.585 0.00 0.00 +0.154 C ATOM 4 C LIG 1 -4.676 -1.354 -0.120 0.00 0.00 +0.264 A ATOM 5 O LIG 1 -5.657 -0.846 0.417 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -3.718 -0.581 -0.879 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -3.612 0.792 -1.238 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.458 0.910 -1.997 0.00 0.00 +0.097 A ATOM 9 N LIG 1 -1.877 -0.332 -2.097 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -2.629 -1.237 -1.400 0.00 0.00 +0.149 A ATOM 11 N LIG 1 -2.309 -2.542 -1.273 0.00 0.00 -0.211 NA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.481 1.921 -0.955 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.945 3.126 -0.474 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.769 4.232 -0.193 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.150 4.116 -0.402 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.683 2.913 -0.885 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.383 2.764 -1.154 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.858 1.824 -1.162 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.090 5.462 0.314 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.873 5.515 0.450 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.864 6.539 0.624 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.419 7.381 0.959 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.871 6.513 0.501 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.995 5.170 -0.140 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.903 4.865 -0.342 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 7 12 BRANCH 1 27 ATOM 26 C LIG 1 -2.655 -5.188 0.769 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -2.938 -4.708 -0.451 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -2.926 -5.523 -1.703 0.00 0.00 +0.047 C ENDBRANCH 1 27 BRANCH 9 29 ATOM 29 C LIG 1 -0.679 -0.643 -2.856 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 0.589 -0.433 -2.053 0.00 0.00 +0.237 C ATOM 31 N LIG 1 0.667 -1.204 -0.905 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.142 -1.790 -0.687 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 1.455 0.336 -2.464 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 1.718 -1.240 0.050 0.00 0.00 +0.057 A ATOM 35 C LIG 1 1.561 -2.033 1.186 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.136 -2.952 1.483 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.592 -2.065 2.104 0.00 0.00 +0.134 A ATOM 38 N LIG 1 3.745 -1.374 1.968 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 3.920 -0.591 0.879 0.00 0.00 +0.123 A ATOM 40 C LIG 1 2.912 -0.521 -0.089 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 5.122 0.090 0.756 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.972 0.210 1.964 0.00 0.00 +0.086 C ATOM 43 C LIG 1 7.022 -0.902 1.968 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.613 1.627 2.060 0.00 0.00 +0.106 C ATOM 45 N LIG 1 7.306 2.153 0.868 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 8.757 2.072 0.977 0.00 0.00 +0.105 C ATOM 47 C LIG 1 6.823 1.519 -0.371 0.00 0.00 +0.103 C ATOM 48 C LIG 1 5.346 1.072 -0.317 0.00 0.00 +0.122 C ENDBRANCH 39 41 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 8