REMARK Name = BDB063445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.401 0.327 0.531 0.00 0.00 +0.034 A ATOM 2 C LIG 1 3.327 1.373 0.670 0.00 0.00 +0.036 A ATOM 3 C LIG 1 4.688 1.241 0.308 0.00 0.00 +0.067 A ATOM 4 C LIG 1 5.136 0.022 -0.232 0.00 0.00 +0.029 A ATOM 5 C LIG 1 4.215 -1.028 -0.359 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.872 -0.874 0.008 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 6.516 -0.242 -0.658 0.00 0.00 +0.140 A ATOM 8 N LIG 1 7.285 0.618 -1.412 0.00 0.00 -0.338 N ATOM 9 H LIG 1 6.999 1.534 -1.732 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 8.502 0.033 -1.647 0.00 0.00 +0.069 A ATOM 11 C LIG 1 8.408 -1.209 -1.029 0.00 0.00 +0.092 A ATOM 12 C LIG 1 9.495 -2.092 -1.077 0.00 0.00 +0.071 A ATOM 13 C LIG 1 10.643 -1.677 -1.754 0.00 0.00 +0.161 A ATOM 14 C LIG 1 10.713 -0.427 -2.365 0.00 0.00 +0.160 A ATOM 15 F LIG 1 11.833 -0.064 -3.007 0.00 0.00 -0.202 F ATOM 16 F LIG 1 11.695 -2.506 -1.812 0.00 0.00 -0.202 F ATOM 17 C LIG 1 9.641 0.466 -2.330 0.00 0.00 +0.069 A ATOM 18 N LIG 1 7.179 -1.364 -0.443 0.00 0.00 -0.228 NA ENDBRANCH 4 7 BRANCH 3 19 ATOM 19 C LIG 1 5.612 2.409 0.529 0.00 0.00 +0.418 C ATOM 20 F LIG 1 6.120 2.885 -0.648 0.00 0.00 -0.166 F ATOM 21 F LIG 1 5.016 3.480 1.123 0.00 0.00 -0.166 F ATOM 22 F LIG 1 6.689 2.109 1.302 0.00 0.00 -0.166 F ENDBRANCH 3 19 BRANCH 1 23 ATOM 23 N LIG 1 1.073 0.556 0.896 0.00 0.00 -0.284 N ATOM 24 H LIG 1 0.858 1.430 1.353 0.00 0.00 +0.155 HD BRANCH 23 27 ATOM 25 C LIG 1 -2.353 -0.272 1.360 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -1.173 0.384 1.379 0.00 0.00 -0.199 NA ATOM 27 C LIG 1 -0.091 -0.208 0.846 0.00 0.00 +0.221 A ATOM 28 N LIG 1 -0.114 -1.428 0.297 0.00 0.00 -0.223 NA ATOM 29 C LIG 1 -1.288 -2.075 0.303 0.00 0.00 +0.118 A ATOM 30 C LIG 1 -2.439 -1.545 0.828 0.00 0.00 +0.064 A BRANCH 25 31 ATOM 31 N LIG 1 -3.513 0.317 1.938 0.00 0.00 -0.288 N ATOM 32 C LIG 1 -3.270 1.665 2.469 0.00 0.00 +0.137 C BRANCH 31 40 ATOM 33 C LIG 1 -10.040 -0.273 0.363 0.00 0.00 +0.066 C ATOM 34 C LIG 1 -8.633 -0.115 -0.080 0.00 0.00 +0.044 A ATOM 35 N LIG 1 -8.267 -0.023 -1.403 0.00 0.00 -0.270 N ATOM 36 C LIG 1 -9.148 -0.063 -2.549 0.00 0.00 +0.172 C ATOM 37 N LIG 1 -6.941 0.107 -1.609 0.00 0.00 -0.171 NA ATOM 38 C LIG 1 -6.398 0.117 -0.382 0.00 0.00 +0.095 A ATOM 39 C LIG 1 -5.052 0.236 0.003 0.00 0.00 +0.053 A ATOM 40 C LIG 1 -4.837 0.206 1.405 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -5.925 0.070 2.340 0.00 0.00 +0.024 A ATOM 42 C LIG 1 -7.285 -0.050 1.982 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -7.443 -0.019 0.601 0.00 0.00 +0.023 A ENDBRANCH 31 40 ENDBRANCH 25 31 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 6