REMARK Name = BDB033242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.925 -0.597 -1.251 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.798 -0.756 -0.447 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.306 -1.985 -0.168 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.925 -3.036 -0.725 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -2.969 -2.988 -1.560 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.440 -1.752 -1.806 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.115 0.378 0.072 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.295 1.208 -0.784 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.939 0.799 0.037 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.796 1.973 0.506 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.901 1.462 1.432 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.740 0.456 0.759 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.935 -0.693 0.314 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.817 -0.258 -0.637 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.078 0.280 1.072 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.849 0.049 1.650 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.931 -0.867 1.014 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.471 -0.274 -0.181 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 7.702 0.418 0.030 0.00 0.00 +0.180 C ATOM 20 C LIG 1 8.808 -0.597 0.366 0.00 0.00 +0.103 C ATOM 21 C LIG 1 8.305 -1.657 1.362 0.00 0.00 +0.025 C ATOM 22 C LIG 1 7.019 -1.214 2.048 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 9.216 -1.313 -0.863 0.00 0.00 -0.175 NA ATOM 24 H LIG 1 8.451 -1.564 -1.490 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 10.629 -0.919 -1.615 0.00 0.00 +0.092 S ATOM 26 O LIG 1 10.725 -1.706 -2.816 0.00 0.00 -0.142 OA ATOM 27 O LIG 1 11.695 -0.797 -0.657 0.00 0.00 -0.142 OA BRANCH 25 28 ATOM 28 N LIG 1 10.242 0.617 -2.120 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 9.707 0.553 -2.987 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 11.111 1.129 -2.281 0.00 0.00 +0.145 HD ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -3.542 0.580 -1.590 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.545 1.172 0.592 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.846 1.472 -0.587 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.449 2.795 -0.829 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -3.658 3.781 0.137 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.273 3.446 1.338 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -4.457 4.391 2.268 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.717 2.153 1.579 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.153 -0.711 0.186 0.00 0.00 -0.291 N ATOM 40 C LIG 1 -5.068 -0.163 0.900 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.485 -0.758 1.807 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.228 0.013 -0.569 0.00 0.00 +0.088 C ATOM 43 C LIG 1 -7.438 1.536 -0.515 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -7.879 1.440 -1.998 0.00 0.00 +0.252 C ATOM 45 F LIG 1 -7.500 2.465 -2.791 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -9.203 1.254 -2.197 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -7.010 0.163 -2.087 0.00 0.00 +0.098 C ENDBRANCH 39 42 BRANCH 39 49 ATOM 48 C LIG 1 -6.995 -2.938 -0.664 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -6.434 -2.137 0.514 0.00 0.00 +0.070 C ATOM 50 C LIG 1 -7.349 -2.256 1.737 0.00 0.00 +0.028 C ENDBRANCH 39 49 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11