REMARK Name = BDB005809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.997 0.925 0.039 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.318 0.816 0.459 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.969 1.994 0.123 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.005 2.705 -0.593 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.304 3.942 -1.161 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.594 4.387 -0.959 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.546 3.725 -0.252 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.252 2.525 0.316 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.185 2.037 -0.628 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.672 -1.695 -1.376 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.889 -0.277 -0.838 0.00 0.00 +0.090 C ATOM 12 N LIG 1 1.924 -0.043 0.287 0.00 0.00 -0.295 N ATOM 13 C LIG 1 2.572 0.091 1.621 0.00 0.00 +0.127 C ATOM 14 C LIG 1 3.709 -0.921 1.811 0.00 0.00 +0.127 C ATOM 15 N LIG 1 4.737 -0.812 0.778 0.00 0.00 -0.298 N ATOM 16 C LIG 1 5.970 -1.395 1.015 0.00 0.00 +0.219 C ATOM 17 O LIG 1 6.235 -2.011 2.041 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 4.365 -0.064 -0.427 0.00 0.00 +0.130 C BRANCH 16 19 ATOM 19 C LIG 1 7.007 -1.245 -0.042 0.00 0.00 +0.075 C ATOM 20 C LIG 1 7.027 -2.191 -1.223 0.00 0.00 +0.013 C ATOM 21 C LIG 1 8.104 -2.278 -0.185 0.00 0.00 +0.013 C ENDBRANCH 16 19 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 C LIG 1 -2.022 5.678 -1.523 0.00 0.00 +0.201 A ATOM 23 N LIG 1 -3.272 6.104 -1.305 0.00 0.00 -0.270 N ATOM 24 H LIG 1 -3.988 5.633 -0.777 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -3.392 7.287 -1.921 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -4.390 7.987 -1.946 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -2.193 7.584 -2.524 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 -1.312 6.489 -2.235 0.00 0.00 -0.053 NA ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.319 1.926 1.095 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -4.441 1.353 0.483 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -5.439 0.780 1.265 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -6.804 0.043 0.532 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -5.296 0.805 2.643 0.00 0.00 +0.130 A ATOM 34 N LIG 1 -4.238 1.365 3.278 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -3.288 1.923 2.491 0.00 0.00 +0.120 A ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 -0.890 -0.373 1.067 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.055 -1.581 0.121 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.853 -1.221 -1.147 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.550 -2.439 -1.739 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.602 -3.003 -0.768 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -3.906 -4.462 -1.112 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -3.188 -2.847 0.707 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.673 -2.777 0.876 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6