REMARK Name = BDB005685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.678 0.326 -0.270 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.285 -0.832 -0.722 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.579 -0.549 -2.054 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.163 -1.511 -2.878 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -2.417 -2.736 -2.290 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.143 -3.017 -0.994 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.223 0.729 -2.385 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.591 -2.083 -0.177 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.716 1.255 -1.294 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.022 -3.854 -3.058 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.403 -3.709 -4.338 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.368 -2.914 -4.949 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.907 -4.889 -4.729 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.360 -5.133 -5.836 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.830 -5.767 -3.682 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.241 -5.043 -2.598 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.377 -2.493 1.199 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.366 -3.401 1.542 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.185 -3.766 2.872 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.071 -4.846 3.317 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.029 -3.224 3.828 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -2.031 -2.358 3.540 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.192 -2.035 2.234 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.226 2.516 -1.127 0.00 0.00 -0.297 N ATOM 25 C LIG 1 -1.211 3.437 -0.470 0.00 0.00 +0.092 C ATOM 26 C LIG 1 -0.858 4.868 -0.157 0.00 0.00 +0.119 C ATOM 27 C LIG 1 -1.600 4.522 -1.431 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -0.900 4.218 -2.723 0.00 0.00 +0.025 C ATOM 29 C LIG 1 0.207 3.203 -2.373 0.00 0.00 +0.108 C BRANCH 26 30 ATOM 30 C LIG 1 -1.527 5.566 0.966 0.00 0.00 +0.395 C ATOM 31 F LIG 1 -0.917 5.270 2.135 0.00 0.00 -0.170 F ATOM 32 F LIG 1 -2.828 5.216 1.076 0.00 0.00 -0.170 F ATOM 33 F LIG 1 -1.468 6.905 0.792 0.00 0.00 -0.170 F ENDBRANCH 26 30 ENDBRANCH 9 24 BRANCH 1 34 ATOM 34 C LIG 1 -0.039 0.537 1.020 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 5.593 -0.690 2.068 0.00 0.00 +0.007 C ATOM 36 C LIG 1 4.225 -0.026 1.920 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.179 -0.744 2.781 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.794 -0.127 2.610 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.353 -0.111 1.138 0.00 0.00 +0.009 C ATOM 40 C LIG 1 2.402 0.611 0.276 0.00 0.00 +0.005 C ATOM 41 C LIG 1 3.793 0.002 0.450 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 6