REMARK Name = BDB038108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.331 -2.232 1.908 0.00 0.00 +0.147 A ATOM 2 C LIG 1 1.917 -3.350 2.617 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 2.969 -4.299 3.594 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.596 -3.693 2.482 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.281 -2.997 1.733 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.170 -1.897 1.110 0.00 0.00 +0.220 A ATOM 7 N LIG 1 1.458 -1.512 1.171 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.711 -1.154 0.348 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -2.077 -1.660 0.236 0.00 0.00 +0.114 C ATOM 10 C LIG 1 -2.895 -0.718 -0.655 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.000 0.661 0.017 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -1.717 1.050 0.759 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -0.487 0.288 0.262 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 -4.264 -1.307 -1.001 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 -4.985 -1.635 0.193 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.177 -2.214 -0.128 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -7.332 -1.481 -0.310 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -7.596 -0.044 -0.230 0.00 0.00 +0.258 C ATOM 19 N LIG 1 -8.916 0.131 -0.548 0.00 0.00 -0.222 N ATOM 20 C LIG 1 -9.543 -1.069 -0.760 0.00 0.00 +0.255 C ATOM 21 O LIG 1 -10.714 -1.291 -1.012 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 -6.776 0.802 0.073 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 -8.527 -2.105 -0.627 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.635 -3.479 -0.767 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -7.477 -4.235 -0.563 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -6.257 -3.607 -0.238 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 -9.654 1.377 -0.403 0.00 0.00 +0.171 C ATOM 28 C LIG 1 -9.928 1.616 1.086 0.00 0.00 +0.240 C ATOM 29 O LIG 1 -9.917 0.727 1.940 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 -10.261 2.906 1.428 0.00 0.00 -0.255 N ATOM 31 H LIG 1 -10.519 3.053 2.392 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 -10.284 4.014 0.617 0.00 0.00 +0.219 C ATOM 33 O LIG 1 -10.675 5.098 1.045 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -9.878 3.815 -0.829 0.00 0.00 +0.098 C ATOM 35 C LIG 1 -8.972 2.603 -1.002 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 3.704 -1.889 1.915 0.00 0.00 -0.298 N ATOM 37 H LIG 1 4.115 -1.990 2.837 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 9.017 0.246 -0.213 0.00 0.00 +0.186 A ATOM 39 C LIG 1 8.527 0.694 -1.569 0.00 0.00 +0.294 A ATOM 40 O LIG 1 9.312 1.296 -2.308 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 7.204 0.409 -1.914 0.00 0.00 -0.302 N ATOM 42 C LIG 1 6.281 -0.105 -0.953 0.00 0.00 +0.053 A ATOM 43 C LIG 1 6.736 -0.439 0.326 0.00 0.00 +0.004 A ATOM 44 C LIG 1 5.851 -0.986 1.273 0.00 0.00 +0.033 A ATOM 45 C LIG 1 4.498 -1.208 0.977 0.00 0.00 +0.033 A ATOM 46 C LIG 1 4.053 -0.850 -0.296 0.00 0.00 +0.025 A ATOM 47 C LIG 1 4.925 -0.293 -1.242 0.00 0.00 +0.028 A ATOM 48 C LIG 1 8.144 -0.263 0.670 0.00 0.00 +0.061 A BRANCH 41 49 ATOM 49 C LIG 1 6.739 0.756 -3.247 0.00 0.00 +0.091 C ATOM 50 C LIG 1 7.522 0.411 -4.494 0.00 0.00 +0.027 C ATOM 51 C LIG 1 6.236 -0.294 -4.216 0.00 0.00 +0.027 C ENDBRANCH 41 49 BRANCH 38 52 ATOM 52 O LIG 1 10.373 0.413 0.002 0.00 0.00 -0.477 OA BRANCH 52 53 ATOM 53 C LIG 1 10.857 0.517 1.332 0.00 0.00 +0.324 C BRANCH 53 57 ATOM 54 C LIG 1 10.174 4.261 1.542 0.00 0.00 +0.128 C ATOM 55 N LIG 1 10.446 2.909 1.119 0.00 0.00 -0.316 N ATOM 56 H LIG 1 10.533 2.712 0.124 0.00 0.00 +0.148 HD ATOM 57 C LIG 1 10.539 1.855 2.000 0.00 0.00 +0.250 C ATOM 58 O LIG 1 10.432 1.968 3.219 0.00 0.00 -0.272 OA ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 11