REMARK Name = BDB026114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 -1.234 0.011 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.184 -0.615 -0.145 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.990 -1.343 0.058 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.942 -2.701 0.422 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -0.313 -3.296 0.585 0.00 0.00 +0.134 A ATOM 6 F LIG 1 -0.430 -4.580 0.959 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.494 -2.580 0.383 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.421 -0.089 2.405 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.794 -0.561 1.086 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.572 -0.062 -0.080 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.860 -0.745 -0.216 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.801 -0.140 -1.351 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.523 1.294 -1.821 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.489 -0.965 -1.266 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.608 -0.455 -0.197 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.307 -0.096 1.062 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.199 -3.418 0.626 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.379 -2.714 0.831 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.391 -3.552 0.964 0.00 0.00 +0.163 A ATOM 20 S LIG 1 4.000 -5.213 0.860 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.353 -4.792 0.607 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 5.763 -3.094 1.171 0.00 0.00 +0.269 C ATOM 23 N LIG 1 5.859 -1.717 1.233 0.00 0.00 -0.309 N ATOM 24 H LIG 1 4.995 -1.200 1.100 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.744 -3.829 1.274 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.105 -1.003 1.320 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 7.449 -0.271 0.057 0.00 0.00 +0.006 C ATOM 28 C LIG 1 7.126 -0.812 -1.315 0.00 0.00 +0.005 C ATOM 29 C LIG 1 6.412 0.412 -0.804 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -0.220 0.747 -0.507 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.177 1.088 -0.595 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.831 1.594 -0.745 0.00 0.00 +0.250 C ATOM 33 O LIG 1 2.027 1.337 -0.724 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 0.376 2.965 -1.109 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -0.205 3.904 -0.155 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -0.589 5.122 -0.585 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -0.425 5.511 -2.008 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -0.783 6.609 -2.410 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 0.148 4.565 -2.821 0.00 0.00 -0.328 N ATOM 40 H LIG 1 0.278 4.836 -3.790 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 0.546 3.323 -2.391 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -0.321 3.495 1.281 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.242 2.511 1.445 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.849 3.044 1.791 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -0.719 4.522 2.077 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8