REMARK Name = BDB025647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.754 -1.579 -0.336 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.279 -0.287 -0.011 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.095 -0.020 0.001 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.034 -1.027 -0.295 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.537 -2.302 -0.608 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.383 -3.306 -0.887 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.828 -2.582 -0.631 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.618 -3.954 -0.427 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.285 -3.822 -1.011 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -4.218 -4.069 -0.018 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.618 -2.807 0.643 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.155 -1.800 -0.348 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.666 -2.025 -1.726 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.131 -2.504 -1.667 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.479 -0.742 -0.274 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.081 -0.047 0.779 0.00 0.00 +0.123 A ATOM 17 N LIG 1 4.401 0.251 0.865 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 5.179 -0.163 -0.153 0.00 0.00 +0.215 A ATOM 19 C LIG 1 4.697 -0.855 -1.250 0.00 0.00 +0.068 A ATOM 20 C LIG 1 3.334 -1.146 -1.306 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 O LIG 1 6.531 0.111 -0.152 0.00 0.00 -0.473 OA BRANCH 21 22 ATOM 22 C LIG 1 7.020 0.789 1.017 0.00 0.00 +0.179 C ATOM 23 C LIG 1 8.512 0.460 1.135 0.00 0.00 +0.072 C ATOM 24 C LIG 1 9.309 1.128 0.022 0.00 0.00 +0.163 C ATOM 25 O LIG 1 9.092 2.539 0.027 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 7.723 2.865 -0.217 0.00 0.00 +0.163 C ATOM 27 C LIG 1 6.834 2.304 0.883 0.00 0.00 +0.072 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 28 ATOM 28 N LIG 1 -2.275 0.666 0.292 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.210 0.269 0.213 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.108 1.961 0.713 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -1.053 2.545 0.925 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.402 2.650 0.989 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -4.400 2.965 -0.028 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.526 3.613 0.334 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.757 4.002 1.747 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.785 4.573 2.086 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.753 3.680 2.623 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.898 3.965 3.586 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.599 3.030 2.262 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -4.132 2.591 -1.452 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.219 1.248 -1.630 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.030 3.144 -2.309 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.906 2.978 -1.875 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7