REMARK Name = BDB027226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.753 0.190 0.501 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.742 1.022 0.002 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.152 2.070 -0.828 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.432 2.330 -1.182 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -3.401 1.529 -0.683 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -3.093 0.455 0.151 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.781 1.879 -1.080 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.877 1.687 -0.219 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -7.167 2.039 -0.618 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -8.186 1.845 0.231 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -7.396 2.583 -1.873 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -8.638 2.920 -2.248 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.338 2.791 -2.746 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -5.041 2.444 -2.348 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.599 0.807 0.374 0.00 0.00 -0.327 N ATOM 16 C LIG 1 1.547 0.724 -0.768 0.00 0.00 +0.129 C ATOM 17 C LIG 1 3.012 0.583 -0.254 0.00 0.00 +0.056 C ATOM 18 C LIG 1 3.376 1.841 0.579 0.00 0.00 +0.027 C ATOM 19 C LIG 1 2.163 2.582 1.150 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.009 1.659 1.512 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.123 -0.613 0.621 0.00 0.00 -0.322 NA ATOM 22 H LIG 1 2.935 -1.455 0.068 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.328 -0.602 1.273 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.978 0.428 -1.462 0.00 0.00 +0.189 C BRANCH 24 25 ATOM 25 O LIG 1 5.350 0.641 -1.144 0.00 0.00 -0.320 OA BRANCH 25 26 ATOM 26 C LIG 1 5.951 -0.449 -0.475 0.00 0.00 +0.483 C ATOM 27 F LIG 1 7.280 -0.180 -0.405 0.00 0.00 -0.178 F ATOM 28 F LIG 1 5.823 -1.558 -1.246 0.00 0.00 -0.178 F ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 29 ATOM 29 C LIG 1 -1.443 -0.983 1.401 0.00 0.00 +0.161 C BRANCH 29 34 ATOM 30 C LIG 1 1.677 -4.571 0.504 0.00 0.00 +0.147 A ATOM 31 C LIG 1 0.594 -3.713 0.248 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -0.289 -3.619 -0.808 0.00 0.00 -0.231 NA ATOM 33 C LIG 1 -1.094 -2.627 -0.485 0.00 0.00 +0.202 A ATOM 34 N LIG 1 -0.756 -2.063 0.717 0.00 0.00 -0.310 N ATOM 35 C LIG 1 0.324 -2.747 1.205 0.00 0.00 +0.166 A ATOM 36 N LIG 1 0.990 -2.535 2.353 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 2.009 -3.409 2.487 0.00 0.00 +0.225 A ATOM 38 N LIG 1 2.388 -4.388 1.639 0.00 0.00 -0.219 NA BRANCH 30 39 ATOM 39 N LIG 1 2.061 -5.587 -0.358 0.00 0.00 -0.341 N ATOM 40 H LIG 1 1.694 -5.502 -1.298 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 3.021 -5.881 -0.235 0.00 0.00 +0.144 HD ENDBRANCH 30 39 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 9