REMARK Name = BDB041873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.545 0.579 0.159 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.576 1.211 -0.796 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.791 0.339 -1.220 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.691 0.901 -1.871 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.899 -1.012 -0.846 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.005 -1.478 0.127 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.938 -2.711 0.785 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.292 -2.569 1.979 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.619 -1.426 1.844 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.993 -0.729 0.682 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.181 0.776 -0.732 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.059 0.976 -0.107 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.212 0.291 -0.533 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.095 -0.597 -1.618 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.136 -0.807 -2.240 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.267 -0.123 -1.802 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.406 1.522 -0.271 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.688 1.002 0.463 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.385 0.615 0.280 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.112 -0.342 0.463 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.118 2.115 0.189 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.197 -0.873 1.962 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.592 -0.086 0.944 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.907 -0.154 0.192 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.866 -1.176 0.688 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 8.836 -1.545 -0.382 0.00 0.00 +0.116 C ATOM 27 C LIG 1 10.120 -0.693 -0.358 0.00 0.00 +0.135 C ATOM 28 O LIG 1 9.849 0.668 0.165 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 9.932 0.037 1.508 0.00 0.00 +0.135 C ATOM 30 C LIG 1 10.970 -0.941 0.909 0.00 0.00 +0.065 C ATOM 31 C LIG 1 8.605 -0.657 1.879 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.283 -4.017 0.346 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.530 -5.021 1.292 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.849 -6.314 0.873 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.891 -6.616 -0.489 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.604 -5.629 -1.433 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.293 -4.333 -1.018 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -4.192 2.443 -0.256 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -5.158 2.590 -0.530 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.438 3.573 0.000 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.209 3.547 -0.048 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.213 4.790 0.329 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -3.605 5.980 0.495 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -4.601 6.854 0.792 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -5.833 6.250 0.819 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -5.618 4.924 0.531 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -4.325 8.278 1.047 0.00 0.00 +0.506 C ATOM 48 F LIG 1 -5.462 8.955 1.373 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -3.459 8.457 2.079 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -3.803 8.902 -0.042 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -6.178 -1.665 -1.161 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.348 -1.985 -2.642 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11