REMARK Name = BDB064695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.327 -0.418 -1.022 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.502 -0.806 -0.561 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.334 -0.456 -2.401 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.104 0.211 -3.087 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 3.104 -1.339 3.572 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.017 -2.062 2.390 0.00 0.00 +0.132 A ATOM 7 F LIG 1 3.233 -3.387 2.379 0.00 0.00 -0.205 F ATOM 8 C LIG 1 2.715 -1.430 1.187 0.00 0.00 +0.044 A ATOM 9 C LIG 1 2.471 -0.038 1.112 0.00 0.00 -0.021 A ATOM 10 C LIG 1 2.121 0.545 -0.263 0.00 0.00 +0.104 C ATOM 11 C LIG 1 1.331 1.865 -0.241 0.00 0.00 +0.027 C ATOM 12 C LIG 1 2.191 3.095 0.021 0.00 0.00 +0.002 C ATOM 13 C LIG 1 3.133 2.970 1.209 0.00 0.00 +0.005 C ATOM 14 C LIG 1 2.512 2.226 2.385 0.00 0.00 +0.035 C ATOM 15 C LIG 1 2.630 0.717 2.297 0.00 0.00 -0.042 A ATOM 16 C LIG 1 2.915 0.046 3.513 0.00 0.00 +0.016 A BRANCH 5 19 ATOM 17 C LIG 1 5.806 -1.157 5.317 0.00 0.00 +0.067 C ATOM 18 C LIG 1 4.566 -1.919 5.619 0.00 0.00 +0.053 A ATOM 19 C LIG 1 3.420 -1.985 4.840 0.00 0.00 +0.044 A ATOM 20 S LIG 1 2.259 -2.997 5.602 0.00 0.00 -0.075 S ATOM 21 C LIG 1 3.358 -3.263 6.887 0.00 0.00 +0.156 A ATOM 22 N LIG 1 4.517 -2.652 6.797 0.00 0.00 -0.252 NA ENDBRANCH 5 19 ENDBRANCH 1 10 BRANCH 3 23 ATOM 23 C LIG 1 0.260 -1.395 -2.996 0.00 0.00 +0.164 C ATOM 24 N LIG 1 -1.071 -0.789 -2.896 0.00 0.00 -0.286 N ATOM 25 C LIG 1 -1.769 -0.766 -1.712 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -1.264 -1.222 -0.678 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -1.436 -0.129 -4.144 0.00 0.00 +0.140 C ATOM 28 C LIG 1 -0.281 -0.405 -5.114 0.00 0.00 +0.134 C ATOM 29 C LIG 1 0.441 -1.604 -4.496 0.00 0.00 +0.065 C BRANCH 28 30 ATOM 30 O LIG 1 -0.739 -0.705 -6.424 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -1.242 -1.537 -6.400 0.00 0.00 +0.210 HD ENDBRANCH 28 30 BRANCH 25 32 ATOM 32 C LIG 1 -3.182 -0.129 -1.689 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -4.331 -1.178 -1.566 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -4.260 -2.008 -0.271 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.299 -2.145 -2.766 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -5.689 -0.442 -1.592 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -3.165 0.816 -0.572 0.00 0.00 -0.301 N ATOM 38 H LIG 1 -3.000 0.439 0.358 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.772 2.122 -0.758 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -2.622 2.642 -1.857 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.529 2.874 0.513 0.00 0.00 +0.187 C ATOM 42 C LIG 1 -1.627 4.082 0.531 0.00 0.00 +0.053 C ATOM 43 C LIG 1 -3.110 4.253 0.698 0.00 0.00 +0.053 C ATOM 44 F LIG 1 -2.484 2.099 1.675 0.00 0.00 -0.232 F ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 25 32 ENDBRANCH 3 23 TORSDOF 8