REMARK Name = BDB026068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.454 -1.001 0.578 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.333 -0.148 0.397 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.962 -0.673 0.343 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.188 -2.054 0.475 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.081 -2.879 0.684 0.00 0.00 +0.135 A ATOM 6 F LIG 1 0.226 -4.201 0.862 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.218 -2.367 0.733 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.735 -2.091 2.311 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.676 -1.972 1.201 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.292 -1.771 -0.145 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.120 -2.922 -0.528 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.221 -1.513 -1.155 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.785 -1.240 -2.559 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.343 -0.292 -0.763 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.737 -0.429 0.578 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.702 -0.827 1.618 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.570 -2.548 0.415 0.00 0.00 +0.112 A ATOM 18 S LIG 1 2.971 -4.069 -0.281 0.00 0.00 -0.075 S ATOM 19 C LIG 1 4.628 -3.759 -0.004 0.00 0.00 +0.080 A ATOM 20 C LIG 1 4.807 -2.505 0.557 0.00 0.00 +0.133 A ATOM 21 N LIG 1 3.610 -1.841 0.811 0.00 0.00 -0.234 NA BRANCH 20 22 ATOM 22 C LIG 1 6.141 -1.980 0.901 0.00 0.00 +0.265 C ATOM 23 N LIG 1 6.336 -0.601 1.080 0.00 0.00 -0.299 N ATOM 24 C LIG 1 7.673 -0.175 1.464 0.00 0.00 +0.132 C ATOM 25 O LIG 1 7.082 -2.769 1.030 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 5.464 0.440 0.533 0.00 0.00 +0.111 C BRANCH 26 27 ATOM 27 C LIG 1 5.753 0.674 -0.922 0.00 0.00 +0.006 C ATOM 28 C LIG 1 4.761 1.434 -1.766 0.00 0.00 +0.005 C ATOM 29 C LIG 1 4.980 -0.033 -2.006 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -0.620 1.233 0.320 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.615 1.421 0.434 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.257 2.279 0.187 0.00 0.00 +0.250 C ATOM 33 O LIG 1 1.474 2.236 0.076 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -0.431 3.599 0.227 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -1.165 4.159 -0.901 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -1.744 5.370 -0.771 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -1.641 6.126 0.503 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -2.173 7.220 0.635 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -0.920 5.518 1.500 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -0.835 6.040 2.365 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -0.321 4.289 1.373 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -1.231 3.379 -2.175 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -0.009 3.014 -2.631 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.961 2.245 -2.023 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.825 4.078 -3.178 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8