REMARK Name = BDB037654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.923 0.942 -1.311 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.316 0.982 -0.632 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.257 -0.092 -0.208 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.288 0.496 0.784 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.794 1.898 0.351 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.829 2.838 -0.063 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -3.996 2.178 0.432 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.581 2.324 -0.446 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.598 2.989 -0.767 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.414 2.178 -1.498 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.841 -0.706 -1.476 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.527 0.035 -2.454 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.063 -0.594 -3.580 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.924 -1.966 -3.735 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.441 -2.564 -4.816 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.259 -2.725 -2.784 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.723 -2.099 -1.658 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.099 4.242 -0.318 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.137 4.863 -1.029 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.665 6.076 -0.584 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.176 6.665 0.581 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.166 6.037 1.310 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.632 4.824 0.869 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.454 -0.358 1.024 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.335 -0.025 0.646 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.355 -1.584 1.631 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.288 -2.058 2.003 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.618 -2.354 1.787 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.540 -3.754 1.827 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.700 -4.534 1.964 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.940 -3.888 2.086 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.021 -2.494 2.062 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.863 -1.727 1.916 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -5.601 -6.039 2.015 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.250 -6.495 3.248 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.772 -6.663 1.706 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.676 -6.539 1.150 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -2.325 4.156 -0.478 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.883 4.144 -1.895 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.685 -0.244 -1.813 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.009 -1.074 0.068 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.929 -0.319 -1.074 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.514 0.503 -1.149 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.141 -1.858 0.433 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.081 -0.717 2.193 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.249 -0.842 0.865 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.559 -0.846 0.114 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 6.764 -0.931 0.961 0.00 0.00 -0.293 NA ATOM 49 C LIG 1 7.987 -0.959 0.124 0.00 0.00 +0.117 C ATOM 50 C LIG 1 8.017 -2.500 0.206 0.00 0.00 +0.142 C ATOM 51 C LIG 1 7.027 -2.329 1.378 0.00 0.00 +0.117 C BRANCH 50 52 ATOM 52 O LIG 1 9.291 -3.110 0.500 0.00 0.00 -0.389 OA ATOM 53 H LIG 1 9.081 -4.034 0.719 0.00 0.00 +0.210 HD ENDBRANCH 50 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12