REMARK Name = BDB037298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.482 0.810 0.940 0.00 0.00 +0.084 A ATOM 2 C LIG 1 1.100 0.965 0.696 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.004 -0.026 0.632 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -1.328 0.644 1.039 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.490 2.103 0.539 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.363 2.943 0.580 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -2.613 2.526 0.234 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.894 2.327 0.603 0.00 0.00 +0.135 A ATOM 9 N LIG 1 2.172 2.872 0.472 0.00 0.00 -0.218 N ATOM 10 N LIG 1 3.102 2.000 0.959 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.032 -0.616 -0.775 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.146 -2.014 -0.913 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.150 -2.613 -2.173 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.040 -1.822 -3.307 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.042 -2.397 -4.516 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.082 -0.443 -3.204 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.094 0.159 -1.943 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 2.625 4.018 -0.239 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.883 4.548 -1.304 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.371 5.646 -2.017 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.604 6.206 -1.685 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.361 5.662 -0.648 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.881 4.564 0.067 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.525 -0.121 0.678 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.274 0.409 0.241 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.785 -1.350 1.236 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.019 -1.899 2.021 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.074 -1.995 0.865 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.630 -2.927 1.752 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.838 -3.577 1.448 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.479 -3.280 0.235 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.920 -2.365 -0.658 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.717 -1.725 -0.348 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.424 -4.568 2.423 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.556 -5.572 2.730 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.765 -3.990 3.607 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.553 -5.178 1.966 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.616 4.379 0.717 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -1.230 4.726 2.071 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 3.268 -0.450 1.147 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 N LIG 1 4.141 -0.605 -0.026 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 4.746 0.211 -0.154 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 5.032 -2.024 -0.100 0.00 0.00 +0.052 S ATOM 44 O LIG 1 6.017 -1.799 -1.136 0.00 0.00 -0.154 OA ATOM 45 O LIG 1 5.448 -2.321 1.255 0.00 0.00 -0.154 OA BRANCH 43 48 ATOM 46 C LIG 1 2.539 -5.279 -0.327 0.00 0.00 +0.036 C ATOM 47 C LIG 1 3.488 -4.216 0.119 0.00 0.00 -0.010 C ATOM 48 C LIG 1 3.906 -3.213 -0.673 0.00 0.00 +0.148 C ENDBRANCH 43 48 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10