REMARK Name = BDB037423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.195 -2.388 0.979 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.891 -1.520 1.147 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.803 -0.158 1.358 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.088 0.231 1.805 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -2.922 -0.818 1.829 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 0.466 0.599 1.207 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.657 -0.349 1.457 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.261 -1.779 1.123 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.495 -1.842 1.043 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.500 -2.560 0.950 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.344 1.338 -0.116 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.484 2.740 -0.127 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.364 3.465 -1.315 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.110 2.796 -2.503 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.003 3.491 -3.643 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.025 1.415 -2.527 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.093 0.689 -1.340 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.014 -2.712 0.359 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.318 -3.037 0.761 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.085 -3.919 -0.002 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.566 -4.460 -1.177 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.284 -4.111 -1.600 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.510 -3.231 -0.841 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.993 0.195 1.179 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.678 0.092 1.916 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.500 0.237 -0.104 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.885 -0.132 -1.095 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.909 0.699 -0.236 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.659 0.249 -1.332 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.992 0.656 -1.504 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.554 1.542 -0.571 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.806 2.004 0.513 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.485 1.586 0.681 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.789 0.183 -2.694 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.131 0.146 -2.453 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.453 -1.072 -3.101 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.628 0.988 -3.779 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.261 -4.343 2.498 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.115 -3.851 1.062 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.561 1.575 2.261 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -3.228 2.344 1.156 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.543 2.611 1.122 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 -5.125 3.382 0.004 0.00 0.00 +0.331 C ATOM 44 O LIG 1 -4.493 3.899 -0.902 0.00 0.00 -0.246 OA BRANCH 43 45 ATOM 45 O LIG 1 -6.470 3.418 0.176 0.00 0.00 -0.465 OA ATOM 46 C LIG 1 -7.159 4.132 -0.851 0.00 0.00 +0.280 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10