REMARK Name = BDB044654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.181 -1.729 2.579 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.213 -1.351 2.306 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.774 -2.078 1.869 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.633 -0.057 2.084 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.874 0.912 2.104 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.124 0.077 1.733 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 3.182 0.707 0.422 0.00 0.00 -0.269 N ATOM 8 H LIG 1 2.935 1.683 0.332 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 2.986 -0.027 -0.707 0.00 0.00 +0.401 C ATOM 10 O LIG 1 2.904 -1.245 -0.732 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 2.861 0.815 -1.756 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 2.658 0.300 -3.098 0.00 0.00 +0.107 C ATOM 13 C LIG 1 3.841 -0.569 -3.544 0.00 0.00 +0.055 C ATOM 14 C LIG 1 1.323 -0.442 -3.210 0.00 0.00 +0.055 C ATOM 15 C LIG 1 2.605 1.550 -3.992 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 3.812 0.916 2.818 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 5.319 0.888 2.704 0.00 0.00 -0.045 A ATOM 18 C LIG 1 6.055 -0.145 3.300 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.445 -0.184 3.180 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.111 0.808 2.463 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.389 1.837 1.863 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.999 1.878 1.982 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 -1.278 -0.336 0.862 0.00 0.00 -0.304 N ATOM 24 H LIG 1 -0.730 0.414 1.290 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -1.023 -1.617 1.293 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -1.435 -2.605 0.688 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -1.947 -0.091 -0.416 0.00 0.00 +0.151 C BRANCH 27 28 ATOM 28 C LIG 1 -3.418 -0.445 -0.221 0.00 0.00 +0.259 C ATOM 29 O LIG 1 -4.168 0.108 0.577 0.00 0.00 -0.283 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.915 -1.607 -1.075 0.00 0.00 +0.377 C ATOM 31 O LIG 1 -3.541 -1.772 -2.224 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.785 -2.363 -0.376 0.00 0.00 -0.459 OA BRANCH 32 34 ATOM 33 C LIG 1 -6.280 -4.221 -0.213 0.00 0.00 +0.048 C ATOM 34 C LIG 1 -5.269 -3.504 -1.089 0.00 0.00 +0.229 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -1.758 1.382 -0.814 0.00 0.00 +0.034 C BRANCH 35 36 ATOM 36 C LIG 1 -2.145 1.722 -2.270 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -1.476 3.039 -2.695 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.708 3.350 -4.175 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.053 2.849 -4.700 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.094 2.771 -3.592 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.671 1.806 -2.481 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 42 ATOM 42 C LIG 1 -0.798 -0.999 3.785 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 -2.206 -1.494 4.183 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -2.753 -0.627 5.322 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -2.216 -2.963 4.605 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17