REMARK Name = BDB008715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.952 0.292 0.472 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.577 0.392 0.669 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.090 1.173 1.702 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.267 1.117 1.780 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 0.662 0.294 0.822 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -1.851 1.896 2.534 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -3.157 1.768 2.273 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.435 -0.102 0.064 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -3.725 1.013 1.308 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.063 -0.111 0.626 0.00 0.00 +0.110 A ATOM 11 N LIG 1 2.280 -1.218 -0.123 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 3.559 -1.635 -0.261 0.00 0.00 +0.115 A ATOM 13 C LIG 1 4.644 -0.992 0.305 0.00 0.00 +0.065 A ATOM 14 C LIG 1 4.397 0.154 1.047 0.00 0.00 +0.124 A ATOM 15 C LIG 1 3.092 0.591 1.238 0.00 0.00 +0.077 A BRANCH 14 16 ATOM 16 O LIG 1 5.388 0.834 1.700 0.00 0.00 -0.489 OA BRANCH 16 17 ATOM 17 C LIG 1 6.424 1.346 0.842 0.00 0.00 +0.173 C ATOM 18 C LIG 1 7.747 1.225 1.600 0.00 0.00 +0.044 C ATOM 19 C LIG 1 7.755 2.025 2.907 0.00 0.00 +0.004 C ATOM 20 C LIG 1 6.903 3.294 2.851 0.00 0.00 +0.000 C ATOM 21 C LIG 1 6.772 3.829 1.433 0.00 0.00 +0.004 C ATOM 22 C LIG 1 6.119 2.813 0.489 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 -3.543 -0.504 -0.479 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.970 -0.962 -1.168 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 -5.436 -1.816 -1.200 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -4.970 -0.421 -0.769 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 -5.229 0.574 -1.902 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.108 2.091 -1.569 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.270 2.325 -2.555 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.713 0.879 -2.253 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 C LIG 1 -4.082 2.568 3.153 0.00 0.00 +0.375 C ATOM 32 O LIG 1 -3.765 3.325 4.056 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.392 2.390 2.861 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 -5.853 2.959 3.510 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 -0.382 -0.744 -1.245 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -0.775 -2.205 -1.257 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -1.310 -2.746 -2.439 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.687 -4.090 -2.507 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.530 -4.931 -1.396 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -0.967 -4.402 -0.227 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.589 -3.057 -0.160 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -1.916 -6.389 -1.475 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -2.965 -6.616 -2.316 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.898 -7.170 -1.930 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.284 -6.915 -0.273 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 11