REMARK Name = BDB037825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.721 -2.447 0.026 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.535 -2.295 0.770 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.042 -1.078 1.211 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.961 -1.398 2.157 0.00 0.00 +0.087 A ATOM 5 N LIG 1 1.078 -2.725 2.296 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.596 0.227 0.757 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.429 0.002 -0.518 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.336 -3.256 1.286 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.334 -1.253 -0.412 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.519 -1.190 -0.750 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.357 0.818 1.946 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.412 0.149 2.600 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.078 0.741 3.676 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.701 2.006 4.107 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.338 2.569 5.140 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.671 2.693 3.480 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.007 2.106 2.400 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.626 -4.576 0.839 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.375 -4.959 -0.484 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.688 -6.253 -0.911 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.278 -7.157 -0.030 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.571 -6.768 1.278 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.257 -5.477 1.711 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.248 1.165 -0.873 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.241 1.063 -0.675 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.856 2.050 -1.851 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -0.749 2.032 -2.385 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.887 3.030 -2.281 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.817 3.558 -1.374 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.791 4.475 -1.811 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.836 4.822 -3.169 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -3.913 4.288 -4.072 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.929 3.407 -3.627 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.763 5.073 -0.821 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.438 6.154 -1.305 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.712 4.185 -0.419 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.142 5.500 0.315 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.975 -4.176 -1.281 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.572 -3.644 0.091 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.808 -0.462 2.978 0.00 0.00 +0.173 C BRANCH 40 41 ATOM 41 N LIG 1 3.264 -0.665 2.693 0.00 0.00 -0.264 N BRANCH 41 42 ATOM 42 C LIG 1 3.981 -1.546 3.413 0.00 0.00 +0.169 C ATOM 43 N LIG 1 4.600 -2.285 4.056 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 3.663 -0.246 1.316 0.00 0.00 +0.118 C BRANCH 44 45 ATOM 45 C LIG 1 4.639 0.929 1.388 0.00 0.00 +0.035 C BRANCH 45 46 ATOM 46 C LIG 1 5.114 1.363 -0.005 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 N LIG 1 3.991 1.770 -0.874 0.00 0.00 -0.298 NA ATOM 48 C LIG 1 3.630 3.171 -0.617 0.00 0.00 +0.105 C BRANCH 47 49 ATOM 49 C LIG 1 4.385 1.638 -2.300 0.00 0.00 +0.108 C ATOM 50 C LIG 1 3.147 1.687 -3.224 0.00 0.00 +0.181 C ATOM 51 O LIG 1 3.534 0.430 -3.846 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 4.416 0.157 -2.727 0.00 0.00 +0.181 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 14