REMARK Name = BDB041718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.263 3.211 -0.200 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.472 2.500 -0.242 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.570 1.145 -0.497 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.926 0.953 -0.860 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.630 2.084 -0.734 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.597 -0.268 -1.377 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.360 0.269 -0.528 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.782 0.960 0.252 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.779 2.963 -0.140 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.914 2.438 -0.200 0.00 0.00 +0.242 C ATOM 11 O LIG 1 2.019 2.906 -0.497 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.760 -1.083 0.038 0.00 0.00 -0.036 A ATOM 13 C LIG 1 -0.626 -2.235 -0.762 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.989 -3.506 -0.289 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -1.484 -3.624 1.008 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -1.608 -2.495 1.821 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.247 -1.237 1.344 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 -0.814 -4.595 -1.171 0.00 0.00 -0.285 N ATOM 19 H LIG 1 -0.417 -4.359 -2.073 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -1.190 -5.915 -0.963 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -1.771 -6.359 0.024 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -0.780 -6.844 -2.084 0.00 0.00 +0.214 C BRANCH 22 23 ATOM 23 C LIG 1 -1.537 -6.553 -3.300 0.00 0.00 +0.072 C ATOM 24 N LIG 1 -2.096 -6.293 -4.283 0.00 0.00 -0.196 NA ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 25 ATOM 25 C LIG 1 -3.308 4.074 0.574 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -2.587 4.671 1.618 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -3.139 5.742 2.326 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.415 6.207 2.010 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.149 5.596 0.995 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.603 4.526 0.283 0.00 0.00 +0.028 A ENDBRANCH 9 25 BRANCH 8 31 ATOM 31 N LIG 1 2.085 0.319 0.036 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.662 0.715 -0.696 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 2.632 -0.541 0.957 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.033 -0.956 1.940 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.026 -0.985 0.698 0.00 0.00 +0.037 A ATOM 36 C LIG 1 4.386 -2.286 1.071 0.00 0.00 +0.025 A ATOM 37 C LIG 1 5.689 -2.759 0.844 0.00 0.00 +0.056 A ATOM 38 C LIG 1 6.632 -1.894 0.266 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.280 -0.590 -0.087 0.00 0.00 +0.001 A ATOM 40 C LIG 1 4.979 -0.133 0.128 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 6.082 -4.159 1.249 0.00 0.00 +0.417 C ATOM 42 F LIG 1 6.631 -4.206 2.493 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.004 -4.710 0.410 0.00 0.00 -0.166 F ATOM 44 F LIG 1 5.032 -5.028 1.263 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 8 31 BRANCH 1 46 ATOM 45 C LIG 1 -0.088 4.737 -2.153 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.136 4.608 -0.635 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9