REMARK Name = BDB045329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.016 0.737 -0.993 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.294 -0.514 -0.187 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.581 -1.794 -0.787 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.778 -2.712 0.240 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.052 -4.067 0.012 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.130 -4.492 -1.316 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.938 -3.606 -2.371 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -1.471 -6.146 -1.650 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.618 -2.035 1.420 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.620 -2.477 2.331 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.661 -2.256 -2.119 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.362 -0.699 1.197 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -0.115 0.230 2.274 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.800 1.032 2.326 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.034 0.099 3.258 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.814 -0.427 3.005 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.662 2.140 0.160 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.279 1.376 -0.084 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.366 2.091 -0.339 0.00 0.00 +0.239 C ATOM 20 O LIG 1 0.386 3.063 -0.350 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.692 2.947 1.235 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.288 3.341 0.739 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.436 4.442 -0.323 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -1.490 3.870 1.942 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 1.389 0.702 -1.520 0.00 0.00 -0.284 N ATOM 26 C LIG 1 1.618 1.044 -2.839 0.00 0.00 +0.329 C ATOM 27 O LIG 1 2.712 1.130 -3.382 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 2.534 0.626 -0.613 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 2.923 -0.798 -0.275 0.00 0.00 -0.024 A ATOM 30 C LIG 1 3.119 -1.756 -1.284 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.435 -3.072 -0.952 0.00 0.00 +0.162 A ATOM 32 F LIG 1 3.592 -3.975 -1.930 0.00 0.00 -0.202 F ATOM 33 C LIG 1 3.577 -3.451 0.375 0.00 0.00 +0.193 A ATOM 34 F LIG 1 3.863 -4.723 0.689 0.00 0.00 -0.199 F ATOM 35 C LIG 1 3.418 -2.504 1.376 0.00 0.00 +0.162 A ATOM 36 F LIG 1 3.546 -2.857 2.662 0.00 0.00 -0.202 F ATOM 37 C LIG 1 3.107 -1.182 1.062 0.00 0.00 +0.046 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8