REMARK Name = BDB041823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.547 -1.613 -0.223 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.342 -2.341 -0.185 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.091 -1.768 -0.338 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.221 -2.849 -0.551 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.854 -4.020 -0.497 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.923 -0.288 -0.349 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.117 0.302 -1.112 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.097 -3.709 -0.030 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -4.461 -0.236 -0.535 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.438 0.519 -0.450 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.534 0.012 -0.882 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.526 0.173 0.031 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.841 0.412 -0.401 0.00 0.00 -0.033 A ATOM 14 C LIG 1 2.092 0.512 -1.774 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.055 0.360 -2.692 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.246 0.108 -2.251 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 2.962 0.588 0.606 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 3.054 -0.518 1.561 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 3.473 -1.787 0.982 0.00 0.00 +0.105 C BRANCH 18 20 ATOM 20 C LIG 1 3.728 -0.176 2.809 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 C LIG 1 5.188 0.181 2.846 0.00 0.00 -0.007 C ATOM 22 C LIG 1 6.098 0.210 1.859 0.00 0.00 +0.064 C BRANCH 22 23 ATOM 23 C LIG 1 7.509 0.594 2.153 0.00 0.00 +0.239 C ATOM 24 N LIG 1 8.358 0.679 1.075 0.00 0.00 -0.298 N ATOM 25 C LIG 1 8.050 0.517 -0.339 0.00 0.00 +0.108 C ATOM 26 C LIG 1 9.303 0.994 -1.061 0.00 0.00 +0.020 C ATOM 27 C LIG 1 10.413 0.678 -0.068 0.00 0.00 +0.020 C ATOM 28 C LIG 1 9.764 0.993 1.271 0.00 0.00 +0.108 C ATOM 29 O LIG 1 7.878 0.812 3.305 0.00 0.00 -0.271 OA ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 30 ATOM 30 C LIG 1 -3.835 -4.726 0.628 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -3.689 -6.059 0.216 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -4.389 -7.073 0.871 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -5.212 -6.766 1.954 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.322 -5.449 2.396 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.625 -4.430 1.742 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 -3.154 1.768 -1.059 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -3.526 2.181 -0.214 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.071 2.529 -2.203 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.734 2.086 -3.295 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.399 3.971 -2.056 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -4.418 4.413 -1.202 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -4.702 5.785 -1.086 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -3.966 6.700 -1.857 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -2.965 6.257 -2.723 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -2.684 4.895 -2.825 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -5.813 6.260 -0.181 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -5.649 7.544 0.243 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -7.030 6.216 -0.787 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.927 5.509 0.950 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -6.736 -1.787 0.992 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -5.896 -2.183 -0.217 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 11