REMARK Name = BDB040147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.161 -0.145 -0.334 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -0.416 -1.285 -0.746 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.751 -1.370 -0.792 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -2.572 -0.305 -0.451 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.024 0.910 -0.015 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -0.616 0.958 0.029 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.174 -0.636 -0.328 0.00 0.00 -0.032 A ATOM 8 C LIG 1 6.119 0.705 0.125 0.00 0.00 +0.017 A ATOM 9 C LIG 1 4.896 1.377 0.311 0.00 0.00 +0.061 A ATOM 10 C LIG 1 3.731 0.666 0.036 0.00 0.00 -0.006 A ATOM 11 C LIG 1 2.303 1.093 0.142 0.00 0.00 +0.151 C ATOM 12 N LIG 1 1.570 -0.086 -0.278 0.00 0.00 -0.248 N ATOM 13 C LIG 1 2.420 -1.142 -0.605 0.00 0.00 +0.253 C ATOM 14 O LIG 1 2.203 -2.278 -0.986 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 3.790 -0.651 -0.404 0.00 0.00 +0.043 A ATOM 16 C LIG 1 4.984 -1.325 -0.593 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 4.839 2.798 0.801 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.216 2.900 2.007 0.00 0.00 -0.166 F ATOM 19 F LIG 1 6.056 3.385 0.950 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.133 3.601 -0.044 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 7.512 -1.320 -0.504 0.00 0.00 +0.116 C BRANCH 21 23 ATOM 22 C LIG 1 9.438 -2.196 0.637 0.00 0.00 +0.101 C ATOM 23 N LIG 1 8.151 -1.533 0.793 0.00 0.00 -0.315 NA ATOM 24 H LIG 1 7.542 -2.115 1.368 0.00 0.00 +0.122 HD ENDBRANCH 21 23 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 25 ATOM 25 C LIG 1 -2.949 2.199 0.360 0.00 0.00 +0.049 C ATOM 26 C LIG 1 -2.560 2.952 1.674 0.00 0.00 +0.174 C ATOM 27 O LIG 1 -3.598 2.253 2.410 0.00 0.00 -0.378 OA ATOM 28 C LIG 1 -4.251 1.901 1.167 0.00 0.00 +0.174 C BRANCH 25 29 ATOM 29 C LIG 1 -3.110 3.032 -0.925 0.00 0.00 +0.092 C BRANCH 29 30 ATOM 30 C LIG 1 -3.928 4.270 -0.815 0.00 0.00 +0.134 A ATOM 31 N LIG 1 -5.194 4.441 -1.315 0.00 0.00 -0.320 N ATOM 32 C LIG 1 -5.995 3.488 -2.034 0.00 0.00 +0.151 C ATOM 33 C LIG 1 -5.554 5.716 -1.006 0.00 0.00 +0.224 A ATOM 34 N LIG 1 -4.572 6.306 -0.368 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 -3.545 5.401 -0.259 0.00 0.00 -0.135 NA ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 5 25 BRANCH 3 36 ATOM 36 N LIG 1 -2.260 -2.590 -1.237 0.00 0.00 -0.326 N ATOM 37 H LIG 1 -1.413 -3.126 -1.448 0.00 0.00 +0.148 HD BRANCH 36 38 ATOM 38 C LIG 1 -3.099 -3.294 -0.273 0.00 0.00 +0.072 C ATOM 39 C LIG 1 -2.322 -3.813 0.936 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -3.171 -4.960 1.476 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.059 -5.416 0.318 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.634 -4.586 -0.886 0.00 0.00 +0.022 C ENDBRANCH 36 38 ENDBRANCH 3 36 TORSDOF 9