REMARK Name = BDB041867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.430 1.772 0.600 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.456 0.781 0.020 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.521 1.500 -0.856 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.919 0.968 -1.901 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.083 2.691 -0.369 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.326 3.421 0.556 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.529 4.695 1.095 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.796 4.838 2.238 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.865 3.890 2.146 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.133 2.986 1.102 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.654 0.776 2.633 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.821 1.272 1.617 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.578 1.242 1.739 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.131 0.708 2.914 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.310 0.221 3.933 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.076 0.251 3.792 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.144 0.740 2.423 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.440 -0.203 0.550 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.474 -0.326 1.510 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.004 -1.214 1.632 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.157 0.780 0.408 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 3.453 -3.123 -1.793 0.00 0.00 +0.035 C ATOM 23 C LIG 1 3.506 -1.966 -0.849 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.613 -1.412 -0.309 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.058 -1.835 -0.457 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.274 -3.296 -0.485 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 6.142 -3.890 0.865 0.00 0.00 +0.086 C ATOM 28 C LIG 1 7.662 -3.785 1.052 0.00 0.00 +0.031 C ATOM 29 C LIG 1 7.723 -3.602 -0.472 0.00 0.00 +0.086 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 30 ATOM 30 C LIG 1 -4.173 5.846 0.560 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -4.569 6.874 1.429 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -5.166 8.031 0.924 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -5.349 8.178 -0.450 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.926 7.176 -1.322 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.326 6.016 -0.823 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -1.840 -0.248 -0.833 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -2.049 -0.173 -1.821 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -1.469 -1.483 -0.337 0.00 0.00 +0.265 C ATOM 39 O LIG 1 -1.524 -1.738 0.863 0.00 0.00 -0.268 OA BRANCH 38 40 ATOM 40 C LIG 1 -1.018 -2.462 -1.351 0.00 0.00 +0.147 A ATOM 41 N LIG 1 -0.533 -3.667 -0.990 0.00 0.00 -0.166 NA ATOM 42 N LIG 1 -0.254 -4.280 -2.142 0.00 0.00 -0.268 N ATOM 43 C LIG 1 -0.485 -3.521 -3.246 0.00 0.00 +0.109 A ATOM 44 C LIG 1 -0.993 -2.333 -2.774 0.00 0.00 +0.054 A BRANCH 42 45 ATOM 45 C LIG 1 0.310 -5.645 -2.183 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -0.245 -6.738 -3.065 0.00 0.00 +0.029 C ATOM 47 C LIG 1 -0.420 -6.822 -1.579 0.00 0.00 +0.029 C ENDBRANCH 42 45 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 48 ATOM 48 C LIG 1 -5.433 3.021 -0.829 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -6.470 1.994 -0.382 0.00 0.00 +0.025 C ENDBRANCH 5 48 TORSDOF 11