REMARK Name = BDB030918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.156 -2.768 0.468 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.147 -3.553 1.557 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.469 -3.513 1.935 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.409 -2.768 1.320 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.016 -2.036 0.275 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.757 -2.000 -0.167 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.354 0.349 -0.890 0.00 0.00 +0.057 A ATOM 8 C LIG 1 4.518 -1.017 -1.204 0.00 0.00 +0.086 A ATOM 9 CL LIG 1 5.954 -1.607 -1.967 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 3.487 -1.915 -0.888 0.00 0.00 +0.067 A ATOM 11 C LIG 1 2.304 -1.505 -0.274 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.492 -2.667 -0.095 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.182 -3.736 -0.632 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.150 -0.138 0.034 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.388 -3.273 -1.091 0.00 0.00 -0.359 N ATOM 16 H LIG 1 4.103 -3.835 -1.535 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.174 0.771 -0.277 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 5.486 2.582 -1.023 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.403 1.234 -1.217 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.220 0.832 -1.661 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 4.657 3.322 -0.517 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 6.915 4.405 -1.361 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.689 3.001 -1.500 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.836 -4.385 2.292 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.214 -5.498 1.604 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.345 -4.853 3.478 0.00 0.00 -0.166 F ATOM 27 F LIG 1 1.981 -3.728 2.620 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -3.001 -1.281 -0.333 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -3.779 -1.232 0.312 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -2.590 -0.008 -0.931 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -2.183 1.021 0.152 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -3.304 1.422 1.014 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -3.559 0.633 1.608 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 -4.479 1.914 0.269 0.00 0.00 +0.014 C ATOM 35 C LIG 1 -5.720 1.099 0.678 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -4.699 3.374 0.703 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -4.293 1.872 -1.266 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -3.766 0.527 -1.773 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6