REMARK Name = BDB008695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.416 -0.480 1.012 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.115 -0.977 1.004 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.396 -1.588 2.136 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.684 -1.987 1.951 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.974 -1.718 0.693 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -0.286 -1.760 3.277 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.540 -1.302 3.196 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.915 -1.055 0.088 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.120 -0.688 2.138 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.264 -2.044 0.085 0.00 0.00 +0.053 A ATOM 11 C LIG 1 3.366 -2.852 -1.051 0.00 0.00 +0.134 A ATOM 12 F LIG 1 2.262 -3.326 -1.647 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.606 -3.179 -1.595 0.00 0.00 +0.039 A ATOM 14 C LIG 1 5.773 -2.708 -0.993 0.00 0.00 +0.015 A ATOM 15 C LIG 1 5.706 -1.908 0.158 0.00 0.00 +0.056 A ATOM 16 C LIG 1 4.444 -1.595 0.696 0.00 0.00 +0.026 A BRANCH 15 17 ATOM 17 C LIG 1 6.967 -1.426 0.838 0.00 0.00 +0.417 C ATOM 18 F LIG 1 8.008 -1.274 -0.027 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.399 -2.284 1.800 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.812 -0.218 1.446 0.00 0.00 -0.166 F ENDBRANCH 15 17 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -1.968 0.191 -0.069 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.306 0.867 -0.436 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -3.430 1.897 0.993 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -3.325 0.756 -0.020 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -4.429 -0.290 0.196 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.853 0.108 -0.289 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.560 -0.637 -1.604 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -4.501 -1.450 -0.837 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.385 -1.482 4.431 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -2.049 -2.003 5.481 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.640 -0.989 4.301 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -4.054 -1.182 5.168 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.880 -0.553 -1.280 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 1.021 0.951 -1.384 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.350 1.623 -2.419 0.00 0.00 +0.006 A ATOM 36 C LIG 1 0.466 3.007 -2.569 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.275 3.752 -1.701 0.00 0.00 +0.055 A ATOM 38 C LIG 1 1.958 3.083 -0.676 0.00 0.00 +0.013 A ATOM 39 C LIG 1 1.842 1.698 -0.526 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 1.381 5.251 -1.850 0.00 0.00 +0.417 C ATOM 41 F LIG 1 2.540 5.761 -1.350 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.374 5.904 -1.209 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.325 5.659 -3.149 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10