REMARK Name = BDB026118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.351 -0.554 1.305 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.260 0.298 0.957 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.057 -0.047 1.287 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.319 -1.212 2.027 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.241 -2.013 2.412 0.00 0.00 +0.134 A ATOM 6 F LIG 1 0.435 -3.133 3.128 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.071 -1.696 2.058 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.725 -2.121 2.262 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.506 -1.892 1.360 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.813 -2.048 -0.090 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.909 -1.188 -0.539 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.546 -1.840 -0.845 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.700 -2.073 -2.353 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.876 -0.467 -0.579 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.652 -0.210 0.872 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.810 -0.549 1.734 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.694 -1.557 2.362 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.728 -1.288 1.478 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.875 -1.729 1.965 0.00 0.00 +0.164 A ATOM 20 S LIG 1 4.779 -2.405 3.547 0.00 0.00 -0.071 S ATOM 21 C LIG 1 3.087 -2.144 3.548 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 6.181 -1.639 1.290 0.00 0.00 +0.272 C ATOM 23 N LIG 1 6.237 -1.263 -0.061 0.00 0.00 -0.291 N ATOM 24 C LIG 1 5.080 -1.105 -0.955 0.00 0.00 +0.136 C ATOM 25 C LIG 1 5.489 -1.259 -2.424 0.00 0.00 +0.179 C ATOM 26 O LIG 1 6.520 -0.357 -2.848 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.410 0.042 -1.797 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.540 -0.999 -0.676 0.00 0.00 +0.136 C ATOM 29 O LIG 1 7.240 -1.878 1.881 0.00 0.00 -0.268 OA ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -0.613 1.522 0.341 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.623 1.641 0.283 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.204 2.552 -0.046 0.00 0.00 +0.250 C ATOM 33 O LIG 1 1.424 2.600 -0.028 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -0.580 3.738 -0.491 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -1.155 3.875 -1.823 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -1.887 4.973 -2.115 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -2.110 6.025 -1.094 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -2.800 7.005 -1.337 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -1.508 5.809 0.122 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -1.650 6.532 0.817 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -0.758 4.698 0.425 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -0.904 2.789 -2.824 0.00 0.00 +0.418 C ATOM 43 F LIG 1 0.414 2.543 -3.019 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.483 1.621 -2.440 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.429 3.086 -4.043 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6