REMARK Name = BDB026237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.249 0.261 1.307 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.901 -0.789 0.419 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.559 -1.060 0.125 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.525 -0.313 0.711 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.885 0.707 1.601 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.066 1.433 2.210 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.217 0.996 1.895 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.714 3.804 1.450 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.810 2.771 1.162 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.610 2.607 2.401 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -8.015 2.949 2.201 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.477 1.262 2.991 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.025 0.748 2.941 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -4.613 0.535 1.540 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -5.212 1.469 0.551 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 0.884 -0.601 0.402 0.00 0.00 +0.023 A ATOM 17 C LIG 1 1.744 0.387 -0.100 0.00 0.00 +0.167 A ATOM 18 F LIG 1 1.279 1.624 -0.334 0.00 0.00 -0.202 F ATOM 19 C LIG 1 3.082 0.115 -0.388 0.00 0.00 +0.171 A ATOM 20 F LIG 1 3.844 1.107 -0.877 0.00 0.00 -0.202 F ATOM 21 C LIG 1 3.607 -1.159 -0.185 0.00 0.00 +0.075 A ATOM 22 C LIG 1 2.759 -2.163 0.307 0.00 0.00 +0.017 A ATOM 23 C LIG 1 1.416 -1.887 0.595 0.00 0.00 +0.012 A BRANCH 21 24 ATOM 24 C LIG 1 5.029 -1.512 -0.468 0.00 0.00 +0.247 C ATOM 25 N LIG 1 5.871 -0.490 -0.850 0.00 0.00 -0.306 N ATOM 26 H LIG 1 5.445 0.409 -1.047 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 5.384 -2.679 -0.349 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 7.276 -0.649 -1.268 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.095 -1.439 -0.237 0.00 0.00 +0.031 C ATOM 30 C LIG 1 7.303 -1.425 -2.606 0.00 0.00 +0.031 C BRANCH 28 31 ATOM 31 C LIG 1 7.894 0.762 -1.548 0.00 0.00 +0.031 C BRANCH 31 32 ATOM 32 C LIG 1 8.193 1.781 -0.400 0.00 0.00 -0.036 C ATOM 33 C LIG 1 7.032 1.952 0.588 0.00 0.00 +0.010 C ATOM 34 C LIG 1 8.449 3.155 -1.068 0.00 0.00 +0.010 C ATOM 35 C LIG 1 9.472 1.418 0.378 0.00 0.00 +0.010 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 21 24 ENDBRANCH 4 16 BRANCH 2 36 ATOM 36 N LIG 1 -3.978 -1.533 -0.112 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.877 -1.201 0.231 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -3.922 -2.657 -0.898 0.00 0.00 +0.249 C ATOM 39 O LIG 1 -2.938 -3.268 -1.287 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -5.251 -3.190 -1.263 0.00 0.00 +0.049 A ATOM 41 C LIG 1 -6.065 -2.550 -2.212 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -7.321 -3.113 -2.496 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -7.725 -4.287 -1.864 0.00 0.00 +0.124 A ATOM 44 F LIG 1 -8.924 -4.808 -2.151 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -6.903 -4.928 -0.945 0.00 0.00 +0.039 A ATOM 46 C LIG 1 -5.657 -4.381 -0.643 0.00 0.00 +0.016 A BRANCH 41 47 ATOM 47 C LIG 1 -5.622 -1.292 -2.909 0.00 0.00 +0.418 C ATOM 48 F LIG 1 -5.668 -0.209 -2.084 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -6.414 -0.968 -3.971 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.359 -1.350 -3.400 0.00 0.00 -0.166 F ENDBRANCH 41 47 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 9