REMARK Name = BDB042978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.845 0.367 -1.597 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.035 -0.719 -1.940 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.554 -1.749 -2.647 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.847 -1.640 -2.988 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.657 -0.607 -2.688 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.146 0.420 -1.975 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.684 -0.806 -1.593 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.722 -1.794 -1.944 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.377 -0.769 -1.587 0.00 0.00 +0.016 C ATOM 10 C LIG 1 1.424 -1.232 -0.591 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.470 -1.800 -1.434 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.400 -1.227 -2.775 0.00 0.00 +0.085 C ATOM 13 C LIG 1 1.204 -0.271 -2.764 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -0.754 0.137 -1.074 0.00 0.00 +0.116 C BRANCH 11 15 ATOM 15 C LIG 1 3.751 -2.100 -0.796 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.208 -3.563 -1.110 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.580 -3.825 -2.576 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.159 -4.593 -0.656 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.904 -1.100 -1.062 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 4.681 0.331 -0.550 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 4.621 0.470 0.982 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 5.808 -0.083 1.655 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 5.419 -0.757 2.899 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 6.835 0.936 1.965 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 7.492 1.618 0.751 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 8.657 2.367 1.121 0.00 0.00 -0.382 OA ATOM 27 C LIG 1 8.350 3.611 1.737 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -3.309 1.404 -0.846 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.790 2.530 0.684 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.151 2.448 -0.558 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -4.320 3.467 -1.502 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -5.144 4.554 -1.205 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.775 4.622 0.035 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -6.560 5.671 0.314 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.601 3.627 0.990 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -5.628 0.642 2.053 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -4.574 1.501 1.718 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -3.476 1.486 2.271 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -6.877 0.506 1.264 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.037 -0.904 0.682 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -8.109 0.907 2.073 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -5.617 0.526 4.534 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.425 -0.223 3.221 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15