REMARK Name = BDB000308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.982 -0.389 -0.859 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.763 0.199 -0.470 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.404 -0.565 -0.300 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.648 0.017 0.065 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.738 -0.785 0.388 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.493 -2.321 0.356 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.381 -2.801 -0.401 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -2.225 -2.744 1.816 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.815 -0.303 0.754 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.326 -1.943 -0.520 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.871 -2.539 -0.924 0.00 0.00 +0.048 A ATOM 12 C LIG 1 2.019 -1.768 -1.090 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.716 -3.010 -0.272 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.911 -2.924 -1.667 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.015 -3.521 -2.274 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -5.166 -3.425 -3.601 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -5.955 -4.211 -1.528 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -5.779 -4.295 -0.156 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -6.680 -4.955 0.583 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.681 -3.706 0.475 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 4.043 0.770 0.011 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.188 0.432 -1.036 0.00 0.00 +0.043 A ATOM 23 C LIG 1 3.565 0.938 -2.285 0.00 0.00 +0.129 A ATOM 24 N LIG 1 4.669 1.673 -2.476 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 5.433 1.913 -1.414 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.162 1.508 -0.174 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 2.782 0.705 -3.432 0.00 0.00 -0.343 N ATOM 28 H LIG 1 2.693 -0.296 -3.583 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 1.847 1.073 -3.279 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 6.564 2.681 -1.600 0.00 0.00 -0.327 N ATOM 31 H LIG 1 6.444 3.246 -2.429 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 6.792 3.158 -0.740 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 4.529 -0.994 1.730 0.00 0.00 +0.010 C ATOM 34 C LIG 1 3.816 0.317 1.433 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.814 1.467 0.165 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 -1.548 1.985 1.585 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 N LIG 1 -1.577 3.433 1.672 0.00 0.00 -0.312 N ATOM 38 H LIG 1 -2.365 3.878 2.127 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -0.531 4.196 1.204 0.00 0.00 +0.239 C ATOM 40 O LIG 1 0.455 3.718 0.647 0.00 0.00 -0.273 OA BRANCH 39 41 ATOM 41 C LIG 1 -0.696 5.703 1.405 0.00 0.00 +0.251 C BRANCH 41 42 ATOM 42 O LIG 1 0.526 6.401 1.225 0.00 0.00 -0.386 OA ATOM 43 H LIG 1 1.063 5.856 0.615 0.00 0.00 +0.210 HD ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10