REMARK Name = BDB041673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.476 -1.933 0.913 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.280 -2.612 0.605 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.067 -1.981 0.395 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.115 -3.012 0.446 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.673 -4.206 0.647 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.962 -0.495 0.318 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.331 0.052 -0.136 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.014 -3.980 0.537 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.424 -0.524 0.805 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.202 0.227 1.400 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.226 -0.176 -0.572 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.472 0.116 0.022 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.606 0.416 -0.749 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.488 0.430 -2.136 0.00 0.00 +0.023 A ATOM 15 C LIG 1 1.264 0.140 -2.743 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.143 -0.165 -1.970 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 3.803 0.689 -0.054 0.00 0.00 -0.282 N ATOM 18 H LIG 1 3.752 0.627 0.953 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 5.042 0.973 -0.593 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.342 0.987 -1.779 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 6.101 1.197 0.443 0.00 0.00 +0.025 C ATOM 22 C LIG 1 7.467 0.653 0.094 0.00 0.00 +0.124 C ATOM 23 N LIG 1 8.554 1.170 0.957 0.00 0.00 -0.301 NA ATOM 24 C LIG 1 9.786 0.417 0.734 0.00 0.00 +0.105 C ATOM 25 C LIG 1 8.161 1.145 2.369 0.00 0.00 +0.088 C ATOM 26 C LIG 1 6.947 2.060 2.608 0.00 0.00 +0.043 C ATOM 27 C LIG 1 5.864 1.878 1.581 0.00 0.00 -0.016 C ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -2.879 -5.073 0.264 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.494 -6.369 0.637 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.330 -7.454 0.363 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.538 -7.254 -0.302 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.906 -5.973 -0.712 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.075 -4.884 -0.439 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.398 1.517 -0.092 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.725 1.907 0.787 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.676 2.239 -1.234 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.737 1.740 -2.352 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.950 3.691 -1.048 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.754 4.345 -1.992 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.043 5.713 -1.863 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -3.493 6.422 -0.783 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.679 5.777 0.151 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.405 4.414 0.020 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -4.895 6.414 -2.893 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -4.171 6.833 -3.965 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.517 7.523 -2.404 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.886 5.624 -3.392 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -5.928 -2.336 1.213 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.521 -2.493 1.780 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8