REMARK Name = BDB030411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.240 -1.180 1.228 0.00 0.00 +0.061 A ATOM 2 C LIG 1 3.704 -0.127 0.401 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.863 0.275 -0.648 0.00 0.00 +0.180 A ATOM 4 F LIG 1 3.206 1.297 -1.448 0.00 0.00 -0.200 F ATOM 5 C LIG 1 1.623 -0.329 -0.866 0.00 0.00 +0.164 A ATOM 6 F LIG 1 0.859 0.099 -1.881 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.162 -1.357 -0.043 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.981 -1.777 1.012 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 3.993 -2.974 2.703 0.00 0.00 -0.325 N ATOM 10 H LIG 1 3.640 -3.667 2.057 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 4.666 -3.292 3.390 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 4.070 -1.649 2.371 0.00 0.00 +0.243 C ATOM 13 O LIG 1 4.816 -0.889 2.976 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 4.985 0.428 0.618 0.00 0.00 -0.309 N ATOM 15 H LIG 1 5.295 0.360 1.597 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.953 1.009 -0.221 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.943 1.829 0.349 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.959 2.010 1.679 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.918 2.462 -0.417 0.00 0.00 +0.054 A ATOM 20 C LIG 1 7.914 2.284 -1.796 0.00 0.00 +0.016 A ATOM 21 I LIG 1 9.355 3.216 -2.965 0.00 0.00 -0.044 I ATOM 22 C LIG 1 6.947 1.479 -2.396 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.973 0.848 -1.610 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 -0.197 -1.973 -0.271 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -1.345 -1.087 0.143 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -2.249 -0.612 -0.811 0.00 0.00 +0.149 A ATOM 27 F LIG 1 -2.083 -0.932 -2.105 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -3.324 0.210 -0.451 0.00 0.00 +0.083 A ATOM 29 C LIG 1 -3.502 0.569 0.882 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -2.610 0.101 1.849 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.543 -0.726 1.485 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 -4.269 0.640 -1.444 0.00 0.00 -0.218 N ATOM 33 H LIG 1 -3.799 0.829 -2.337 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 -5.513 -0.475 -1.829 0.00 0.00 +0.046 S ATOM 35 O LIG 1 -5.070 -1.804 -1.455 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -5.798 -0.187 -3.223 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 -6.978 -0.065 -0.889 0.00 0.00 +0.151 C ATOM 38 C LIG 1 -7.005 -0.482 0.596 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -7.770 0.828 0.875 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -7.140 1.395 -0.415 0.00 0.00 +0.028 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8