REMARK Name = BDB047425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.676 -1.238 2.234 0.00 0.00 -0.264 N ATOM 2 C LIG 1 3.936 -0.926 1.521 0.00 0.00 +0.121 C ATOM 3 C LIG 1 5.058 -1.919 1.961 0.00 0.00 +0.106 C ATOM 4 N LIG 1 5.158 -2.220 3.395 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 5.000 -3.220 3.534 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 4.169 -1.483 4.187 0.00 0.00 +0.178 C ATOM 7 C LIG 1 2.758 -1.582 3.601 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.802 -1.855 4.326 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -1.104 -0.002 0.733 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.009 0.825 0.592 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.256 0.422 1.089 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.411 -0.815 1.726 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.284 -1.627 1.884 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.959 -1.226 1.385 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.370 0.269 0.296 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.573 1.499 -0.397 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.039 1.594 -0.805 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -4.967 1.646 0.406 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -6.310 1.898 -0.007 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.023 0.700 -0.333 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -9.296 -0.073 -1.123 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -8.418 0.995 -0.844 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.857 2.312 -1.061 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -10.142 2.568 -1.536 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -11.004 1.510 -1.806 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.584 0.194 -1.600 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -9.639 -2.433 -1.195 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -8.794 -1.331 -0.894 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 3.853 -1.009 -0.028 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 5.120 -0.782 -0.657 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 5.433 0.600 -0.803 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 6.788 0.703 -1.452 0.00 0.00 -0.021 A ATOM 33 C LIG 1 7.947 0.381 -0.727 0.00 0.00 +0.019 A ATOM 34 C LIG 1 9.226 0.456 -1.315 0.00 0.00 +0.073 A ATOM 35 C LIG 1 9.324 0.859 -2.651 0.00 0.00 +0.053 A ATOM 36 CL LIG 1 10.843 0.988 -3.461 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 8.175 1.173 -3.383 0.00 0.00 +0.021 A ATOM 38 C LIG 1 6.915 1.092 -2.789 0.00 0.00 +0.007 A BRANCH 34 39 ATOM 39 C LIG 1 10.446 0.104 -0.507 0.00 0.00 +0.419 C ATOM 40 F LIG 1 11.319 1.142 -0.381 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.148 -0.269 0.773 0.00 0.00 -0.166 F ATOM 42 F LIG 1 11.155 -0.936 -1.027 0.00 0.00 -0.166 F ENDBRANCH 34 39 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14