REMARK Name = BDB026267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.953 -0.759 0.251 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.112 0.327 -0.090 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.276 0.162 -0.138 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.865 -1.078 0.166 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.015 -2.148 0.480 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.517 -3.357 0.768 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.371 -1.998 0.528 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.067 -2.526 -0.638 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.591 -1.074 -0.788 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.088 -0.174 0.267 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.523 0.049 0.268 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.446 -0.334 1.591 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.277 -1.085 2.640 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.018 -0.965 1.528 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.348 -0.540 0.289 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.032 -1.017 -0.942 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.337 -1.231 0.140 0.00 0.00 -0.038 C ATOM 18 C LIG 1 3.928 -2.472 -0.479 0.00 0.00 +0.054 C ATOM 19 C LIG 1 5.405 -2.283 -0.854 0.00 0.00 +0.112 C ATOM 20 N LIG 1 6.139 -1.696 0.271 0.00 0.00 -0.305 N ATOM 21 C LIG 1 5.651 -0.388 0.724 0.00 0.00 +0.134 C ATOM 22 C LIG 1 4.150 -0.300 0.675 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 7.485 -1.902 0.419 0.00 0.00 +0.162 A ATOM 24 S LIG 1 8.328 -3.293 -0.190 0.00 0.00 -0.042 S ATOM 25 C LIG 1 9.790 -2.724 0.476 0.00 0.00 +0.110 A ATOM 26 C LIG 1 9.569 -1.533 1.123 0.00 0.00 +0.139 A ATOM 27 N LIG 1 8.269 -1.075 1.085 0.00 0.00 -0.232 NA BRANCH 25 28 ATOM 28 C LIG 1 11.043 -3.387 0.368 0.00 0.00 +0.108 C ATOM 29 N LIG 1 12.074 -3.913 0.281 0.00 0.00 -0.190 NA ENDBRANCH 25 28 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -0.773 1.548 -0.336 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.783 1.464 -0.214 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.222 2.760 -0.665 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.957 3.030 -0.845 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.245 3.836 -0.778 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.074 4.032 -1.962 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -2.931 5.073 -1.996 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.022 6.017 -0.853 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -3.771 6.985 -0.888 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.210 5.737 0.220 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -2.246 6.401 0.986 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -1.331 4.683 0.259 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -1.919 3.095 -3.119 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.242 1.823 -2.783 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.654 3.077 -3.607 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.729 3.424 -4.162 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7