REMARK Name = BDB040936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.034 2.016 -0.284 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.670 0.829 -0.680 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.009 -0.282 -1.169 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.014 -1.031 -1.825 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.224 -0.492 -1.637 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.880 -2.236 -2.684 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.478 -0.366 -1.125 0.00 0.00 +0.083 C ATOM 8 C LIG 1 1.029 0.586 -0.034 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.025 0.526 -0.756 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.371 1.977 -0.158 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.062 2.993 -0.040 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.912 -1.814 -0.970 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.938 -2.304 -1.801 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.395 -3.617 -1.677 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.835 -4.450 -0.718 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.280 -5.708 -0.596 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.828 -3.994 0.121 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.370 -2.681 -0.002 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.117 0.999 0.023 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -3.909 1.601 1.272 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.000 2.027 2.033 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.299 1.841 1.563 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.514 1.216 0.335 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.428 0.786 -0.430 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 0.810 0.155 1.359 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -0.150 0.119 1.681 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.670 -0.491 2.204 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.248 -1.049 3.210 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.113 -0.532 1.899 0.00 0.00 +0.039 A ATOM 30 C LIG 1 3.847 0.650 1.763 0.00 0.00 +0.045 A ATOM 31 C LIG 1 5.221 0.564 1.506 0.00 0.00 +0.127 A ATOM 32 C LIG 1 5.855 -0.684 1.395 0.00 0.00 +0.033 A ATOM 33 C LIG 1 5.111 -1.855 1.556 0.00 0.00 +0.003 A ATOM 34 C LIG 1 3.743 -1.779 1.819 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 N LIG 1 6.010 1.792 1.356 0.00 0.00 +0.056 N ATOM 36 O LIG 1 5.451 2.869 1.599 0.00 0.00 -0.126 OA ATOM 37 O LIG 1 7.188 1.676 0.988 0.00 0.00 -0.126 OA ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 38 C LIG 1 -1.511 3.888 -1.841 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.643 3.345 -0.423 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 6