REMARK Name = BDB047208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.055 -0.929 0.308 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.593 -0.546 0.865 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.220 -1.666 1.882 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.175 -3.031 1.228 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.536 -3.420 0.700 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.312 -2.392 0.002 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.524 -2.953 -0.471 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.652 -4.145 -0.754 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.557 -0.583 -0.205 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.831 -0.080 0.072 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.809 -0.143 -1.019 0.00 0.00 +0.111 C ATOM 12 C LIG 1 4.147 0.489 -0.665 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.702 -0.110 0.631 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.628 -0.182 1.736 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.319 0.491 1.329 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.366 -1.142 -1.292 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.775 0.697 1.146 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 7.018 0.258 0.756 0.00 0.00 +0.218 A ATOM 19 N LIG 1 7.209 -0.091 -0.529 0.00 0.00 -0.201 NA ATOM 20 C LIG 1 8.455 -0.469 -0.841 0.00 0.00 +0.224 A ATOM 21 N LIG 1 9.494 -0.527 0.005 0.00 0.00 -0.243 NA ATOM 22 C LIG 1 9.245 -0.135 1.270 0.00 0.00 +0.118 A ATOM 23 C LIG 1 8.012 0.287 1.705 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -4.771 -2.186 -0.559 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -5.524 -2.129 -1.737 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -6.756 -1.457 -1.699 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -7.181 -0.892 -0.507 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -6.484 -0.969 0.644 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -5.308 -1.637 0.599 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -5.064 -2.797 -3.006 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -3.729 -2.715 -3.226 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -5.636 -2.227 -4.109 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -5.401 -4.111 -3.071 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -2.609 0.055 -0.771 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -3.025 0.612 -3.198 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -2.111 -0.102 -2.208 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -0.729 0.607 1.715 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.685 1.907 1.317 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -1.034 2.811 2.327 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -1.029 4.191 2.098 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -0.670 4.697 0.843 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.315 3.790 -0.165 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.318 2.408 0.072 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -0.655 6.181 0.567 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.054 6.938 1.628 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.473 6.527 -0.467 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.584 6.636 0.231 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10