REMARK Name = BDB035545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.093 -0.629 -0.094 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.702 -0.590 0.167 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.991 0.602 0.370 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.709 1.801 0.297 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.084 1.817 0.047 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -3.758 0.613 -0.140 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.407 0.611 0.637 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.237 -0.506 0.785 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.993 -1.696 0.743 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.592 -0.002 1.042 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.757 -0.718 1.243 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.938 -0.002 1.483 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.906 1.414 1.492 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.710 2.129 1.282 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.553 1.387 1.059 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.155 1.850 0.808 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.674 3.633 1.294 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.884 4.210 1.524 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.835 4.120 2.248 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.229 4.146 0.114 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.244 -0.740 1.687 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.836 -1.087 0.395 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.833 -0.259 -0.199 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.155 -1.726 0.537 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.228 -0.661 0.900 0.00 0.00 +0.022 C ATOM 26 C LIG 1 10.099 -1.241 -0.234 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.800 -1.768 -0.881 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.149 -3.050 1.279 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.850 -2.030 -0.326 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -5.404 -2.095 -0.110 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -5.218 -3.473 0.569 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -6.098 -3.760 1.769 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.762 -3.050 0.870 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -3.918 -0.777 -3.317 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.476 -2.097 -2.963 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.425 -2.671 -1.722 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -2.978 -3.905 -1.850 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -2.729 -4.137 -3.181 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -3.025 -3.040 -3.835 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 O LIG 1 -3.633 3.068 0.006 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 -5.035 3.200 -0.188 0.00 0.00 +0.173 C ATOM 42 C LIG 1 -5.428 3.159 -1.662 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -6.760 3.898 -1.724 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.798 4.807 -0.495 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -5.459 4.615 0.202 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 9