REMARK Name = BDB040306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 -2.021 -0.280 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.082 -1.401 -1.467 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.821 -0.777 -1.538 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.030 -0.803 -0.392 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.323 -0.215 -0.152 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.607 -0.569 1.234 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.554 -1.291 1.805 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.408 -1.748 2.924 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.479 -1.427 0.768 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.717 -2.037 0.855 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.818 -0.189 1.873 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.735 0.654 1.218 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.962 1.068 1.786 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.245 0.580 3.073 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.354 -0.253 3.750 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.148 -0.628 3.155 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.973 2.053 0.999 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.330 3.248 0.201 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.462 4.157 0.714 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.537 4.264 -0.101 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.100 5.415 1.045 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.628 3.173 1.890 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -7.036 1.229 0.231 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.535 0.533 -0.994 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.326 -0.214 -1.832 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.736 -0.469 -1.706 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -6.521 -0.642 -2.840 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -5.301 -0.208 -2.637 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -5.315 0.549 -1.491 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.341 -0.117 -2.804 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.311 0.009 -3.750 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.133 1.142 -2.588 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.670 -0.807 -3.396 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 3.919 -2.657 -0.234 0.00 0.00 +0.119 C BRANCH 34 40 ATOM 35 C LIG 1 6.133 -0.383 -0.676 0.00 0.00 +0.073 C ATOM 36 N LIG 1 7.398 -1.156 -0.535 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 8.307 -0.663 0.496 0.00 0.00 +0.105 C ATOM 38 C LIG 1 7.068 -2.578 -0.282 0.00 0.00 +0.100 C ATOM 39 C LIG 1 6.071 -2.813 0.879 0.00 0.00 +0.100 C ATOM 40 N LIG 1 4.810 -2.051 0.771 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 5.126 -0.631 0.495 0.00 0.00 +0.104 C BRANCH 35 43 ATOM 42 C LIG 1 6.536 2.088 0.143 0.00 0.00 +0.009 C ATOM 43 C LIG 1 6.246 1.138 -1.023 0.00 0.00 +0.001 C ATOM 44 C LIG 1 7.213 1.397 -2.183 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8