REMARK Name = BDB041433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.613 0.247 -1.907 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -1.528 1.310 -2.814 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.405 2.176 -2.843 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.646 1.946 -1.949 0.00 0.00 +0.024 A ATOM 5 S LIG 1 1.897 3.123 -2.171 0.00 0.00 -0.096 S ATOM 6 C LIG 1 1.057 3.914 -3.420 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.614 0.873 -1.025 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.150 3.315 -3.682 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.531 0.046 -1.039 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.796 -0.720 -1.845 0.00 0.00 +0.061 C BRANCH 10 23 ATOM 11 C LIG 1 -3.518 1.643 0.132 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -3.793 0.194 0.404 0.00 0.00 -0.020 A ATOM 13 C LIG 1 -4.367 -0.168 1.619 0.00 0.00 +0.087 A ATOM 14 N LIG 1 -4.756 0.664 2.701 0.00 0.00 -0.261 N ATOM 15 H LIG 1 -3.985 1.284 2.952 0.00 0.00 +0.168 HD ATOM 16 N LIG 1 -5.146 -0.220 3.774 0.00 0.00 -0.159 NA ATOM 17 H LIG 1 -6.077 0.060 4.104 0.00 0.00 +0.168 HD ATOM 18 N LIG 1 -5.256 -1.541 3.209 0.00 0.00 -0.236 N ATOM 19 C LIG 1 -4.837 -2.693 3.989 0.00 0.00 +0.153 C ATOM 20 C LIG 1 -4.649 -1.505 1.916 0.00 0.00 +0.158 A ATOM 21 N LIG 1 -4.353 -2.535 1.117 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 -3.770 -2.183 -0.053 0.00 0.00 +0.117 A ATOM 23 C LIG 1 -3.454 -0.866 -0.468 0.00 0.00 -0.017 A ENDBRANCH 10 23 BRANCH 10 24 ATOM 24 C LIG 1 -3.831 -0.690 -2.986 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 C LIG 1 -4.888 0.371 -2.866 0.00 0.00 +0.306 C ATOM 26 O LIG 1 -4.799 1.528 -3.239 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.017 -0.083 -2.292 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 -6.607 0.699 -2.236 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 1.720 0.571 -0.026 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 2.317 -0.755 -0.237 0.00 0.00 -0.289 NA ATOM 31 C LIG 1 3.159 -0.853 -1.431 0.00 0.00 +0.133 C ATOM 32 C LIG 1 4.635 -0.622 -1.213 0.00 0.00 +0.124 C ATOM 33 C LIG 1 5.618 -1.774 -1.203 0.00 0.00 +0.053 C ATOM 34 C LIG 1 5.559 -0.859 -2.388 0.00 0.00 +0.053 C ATOM 35 O LIG 1 4.976 0.543 -0.437 0.00 0.00 -0.483 OA ATOM 36 C LIG 1 4.939 0.381 0.922 0.00 0.00 +0.144 A ATOM 37 C LIG 1 4.045 -0.424 1.629 0.00 0.00 +0.099 A ATOM 38 N LIG 1 4.075 -0.503 2.992 0.00 0.00 -0.232 NA ATOM 39 C LIG 1 4.974 0.236 3.660 0.00 0.00 +0.117 A ATOM 40 C LIG 1 5.867 1.082 3.028 0.00 0.00 +0.047 A ATOM 41 C LIG 1 5.847 1.155 1.640 0.00 0.00 +0.051 A ATOM 42 C LIG 1 2.980 -1.278 0.967 0.00 0.00 +0.144 C BRANCH 39 43 ATOM 43 N LIG 1 4.946 0.143 5.048 0.00 0.00 -0.343 N ATOM 44 H LIG 1 5.857 -0.084 5.427 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 4.250 -0.560 5.284 0.00 0.00 +0.144 HD ENDBRANCH 39 43 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 8