REMARK Name = BDB005460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.917 -0.791 0.554 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.975 -0.392 -0.399 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.235 -0.691 0.146 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.675 -0.600 -0.180 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.240 -1.141 1.098 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.241 -1.563 2.019 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.360 -2.147 3.082 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.003 -1.225 1.372 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.326 -1.289 1.638 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.637 -1.269 1.332 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.184 -1.142 2.620 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.408 -0.774 3.651 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.558 -1.277 2.834 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.225 -1.097 4.413 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.414 -1.533 1.765 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.893 -1.639 0.478 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.517 -1.501 0.264 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.136 0.821 -0.487 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.624 1.197 -1.761 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.756 0.224 -2.904 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.043 2.525 -1.975 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -2.967 3.483 -0.959 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -2.472 3.121 0.291 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -2.062 1.806 0.522 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -3.398 4.828 -1.204 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -3.749 5.914 -1.412 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 28 ATOM 27 C LIG 1 4.139 -1.676 -0.156 0.00 0.00 +0.149 A ATOM 28 C LIG 1 3.367 -0.676 0.432 0.00 0.00 +0.062 A ATOM 29 C LIG 1 4.013 0.433 0.988 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.398 0.544 0.875 0.00 0.00 +0.056 A ATOM 31 N LIG 1 6.151 -0.401 0.259 0.00 0.00 -0.255 NA ATOM 32 C LIG 1 5.509 -1.484 -0.239 0.00 0.00 +0.157 A BRANCH 27 34 ATOM 33 C LIG 1 3.536 -3.850 0.244 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.573 -2.789 -0.715 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 C LIG 1 6.123 1.740 1.439 0.00 0.00 +0.173 C BRANCH 35 36 ATOM 36 C LIG 1 5.793 2.973 0.713 0.00 0.00 +0.069 C ATOM 37 N LIG 1 5.507 3.951 0.155 0.00 0.00 -0.196 NA ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 1.184 0.266 -1.684 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.710 1.692 -1.539 0.00 0.00 +0.030 C ATOM 40 C LIG 1 2.007 -0.550 -2.678 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8