REMARK Name = BDB030826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.101 -4.454 -1.480 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.589 -3.094 -1.301 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.857 -2.175 -0.495 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.332 -0.864 -0.330 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.598 0.036 0.470 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.396 -0.324 1.094 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.040 -1.638 0.943 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.586 -0.444 -0.990 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.002 0.886 -0.815 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.089 1.302 -1.749 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.301 1.136 -0.134 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.533 0.728 -0.984 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.505 -0.716 -1.478 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.435 -0.980 -2.395 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -7.666 0.902 -0.243 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.654 1.562 -2.057 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.264 -1.335 -1.737 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.670 -2.549 0.153 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.778 -2.739 -1.926 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.451 -3.521 -2.599 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.411 2.591 0.292 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -4.981 3.742 -0.589 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.214 3.436 0.668 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.261 0.618 1.909 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.140 1.548 1.841 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.632 0.704 2.269 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.021 1.637 3.219 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.933 2.743 3.960 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.355 1.650 3.537 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.262 0.825 2.979 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 3.828 -0.054 2.065 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.533 -0.134 1.712 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.735 -0.927 1.476 0.00 0.00 -0.295 N ATOM 34 C LIG 1 6.146 -0.524 1.507 0.00 0.00 +0.150 C ATOM 35 C LIG 1 6.542 0.198 0.253 0.00 0.00 +0.052 A ATOM 36 C LIG 1 5.783 0.167 -0.906 0.00 0.00 +0.054 A ATOM 37 N LIG 1 6.169 0.786 -2.046 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 7.346 1.430 -2.009 0.00 0.00 +0.225 A ATOM 39 N LIG 1 8.170 1.508 -0.956 0.00 0.00 -0.201 NA ATOM 40 C LIG 1 4.447 -0.533 -0.937 0.00 0.00 +0.075 C ATOM 41 C LIG 1 7.730 0.879 0.140 0.00 0.00 +0.220 A ATOM 42 C LIG 1 4.315 -1.537 0.210 0.00 0.00 +0.114 C BRANCH 41 43 ATOM 43 O LIG 1 8.598 0.951 1.181 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 9.305 1.492 0.781 0.00 0.00 +0.294 HD ENDBRANCH 41 43 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5