REMARK Name = BDB026361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.616 -2.305 1.507 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -2.557 -1.434 0.636 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -1.398 -0.754 0.363 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -0.046 -1.138 0.781 0.00 0.00 +0.119 C ATOM 5 C LIG 1 0.429 -0.259 -0.328 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.513 -0.717 -1.246 0.00 0.00 +0.116 C ATOM 7 N LIG 1 1.961 0.668 -1.262 0.00 0.00 -0.328 N ATOM 8 C LIG 1 1.255 0.950 -0.018 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.961 -0.072 -0.858 0.00 0.00 +0.119 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.796 -1.023 -0.185 0.00 0.00 +0.150 C ATOM 11 C LIG 1 -4.312 0.366 0.222 0.00 0.00 +0.084 C ATOM 12 C LIG 1 -5.473 0.677 -0.717 0.00 0.00 +0.255 C ATOM 13 C LIG 1 -6.553 -0.393 -0.642 0.00 0.00 +0.094 C ATOM 14 C LIG 1 -6.136 -1.436 0.404 0.00 0.00 +0.060 C ATOM 15 C LIG 1 -5.928 -0.762 1.771 0.00 0.00 +0.019 C ATOM 16 F LIG 1 -5.015 0.796 -1.989 0.00 0.00 -0.205 F ATOM 17 F LIG 1 -6.004 1.887 -0.398 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.854 0.326 1.663 0.00 0.00 +0.013 C ATOM 19 N LIG 1 -4.870 -2.047 -0.030 0.00 0.00 -0.302 NA ATOM 20 H LIG 1 -4.553 -2.719 0.683 0.00 0.00 +0.123 HD ENDBRANCH 2 10 BRANCH 7 21 ATOM 21 C LIG 1 3.319 1.038 -1.476 0.00 0.00 +0.053 A ATOM 22 C LIG 1 4.416 0.618 -0.671 0.00 0.00 +0.029 A ATOM 23 C LIG 1 5.678 1.086 -1.026 0.00 0.00 +0.110 A ATOM 24 S LIG 1 6.913 0.530 0.006 0.00 0.00 -0.073 S ATOM 25 C LIG 1 5.812 -0.356 0.966 0.00 0.00 +0.001 A ATOM 26 N LIG 1 5.977 1.895 -2.059 0.00 0.00 -0.247 NA ATOM 27 C LIG 1 4.914 2.267 -2.793 0.00 0.00 +0.126 A ATOM 28 C LIG 1 4.521 -0.227 0.491 0.00 0.00 +0.023 A ATOM 29 C LIG 1 3.599 1.888 -2.565 0.00 0.00 +0.094 A BRANCH 29 30 ATOM 30 C LIG 1 2.519 2.389 -3.475 0.00 0.00 +0.421 C ATOM 31 F LIG 1 2.992 3.197 -4.471 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.849 1.390 -4.117 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.574 3.133 -2.834 0.00 0.00 -0.166 F ENDBRANCH 29 30 BRANCH 25 34 ATOM 34 C LIG 1 6.298 -1.147 2.148 0.00 0.00 +0.155 C BRANCH 34 35 ATOM 35 C LIG 1 5.965 -0.493 3.477 0.00 0.00 +0.394 C ATOM 36 F LIG 1 4.629 -0.359 3.643 0.00 0.00 -0.170 F ATOM 37 F LIG 1 6.527 0.728 3.601 0.00 0.00 -0.170 F ATOM 38 F LIG 1 6.421 -1.254 4.500 0.00 0.00 -0.170 F ENDBRANCH 34 35 ENDBRANCH 25 34 ENDBRANCH 7 21 TORSDOF 5