REMARK Name = BDB022601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.584 -0.445 0.360 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.531 0.420 0.202 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.826 -0.097 0.073 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.068 -1.478 0.144 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.972 -2.323 0.361 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.327 -1.813 0.471 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -2.907 -1.352 -2.313 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.524 -0.205 -1.502 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.577 -0.576 -0.536 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.723 -1.250 -1.128 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.093 -1.166 0.728 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -3.887 -2.688 0.709 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.878 -0.416 1.358 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -1.878 0.077 0.399 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.416 0.660 -0.847 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.432 -2.019 0.022 0.00 0.00 +0.018 A ATOM 17 C LIG 1 4.258 -1.701 -1.067 0.00 0.00 +0.134 A ATOM 18 F LIG 1 3.808 -0.905 -2.049 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.550 -2.206 -1.180 0.00 0.00 +0.078 A ATOM 20 C LIG 1 6.043 -3.050 -0.193 0.00 0.00 +0.138 A ATOM 21 F LIG 1 7.292 -3.521 -0.334 0.00 0.00 -0.205 F ATOM 22 C LIG 1 5.259 -3.398 0.909 0.00 0.00 +0.072 A ATOM 23 C LIG 1 3.957 -2.877 1.008 0.00 0.00 +0.027 A BRANCH 22 24 ATOM 24 C LIG 1 5.737 -4.301 1.989 0.00 0.00 +0.244 C ATOM 25 O LIG 1 5.006 -4.618 2.920 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 7.014 -4.774 1.921 0.00 0.00 -0.325 N ATOM 27 H LIG 1 7.333 -5.387 2.660 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 7.655 -4.544 1.171 0.00 0.00 +0.145 HD ENDBRANCH 22 24 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 0.259 1.807 0.267 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -0.717 1.996 0.474 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 1.141 2.855 0.186 0.00 0.00 +0.250 C ATOM 32 O LIG 1 2.346 2.823 -0.019 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 0.471 4.164 0.416 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -0.192 4.920 -0.638 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -0.764 6.103 -0.337 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -0.722 6.633 1.049 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -1.246 7.702 1.335 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -0.069 5.850 1.968 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -0.027 6.218 2.912 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 0.522 4.647 1.668 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -0.207 4.354 -2.023 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -0.905 3.191 -2.075 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.033 4.107 -2.503 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.806 5.192 -2.912 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6