REMARK Name = BDB005056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.060 -1.504 0.997 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.115 -0.904 0.513 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.196 -0.635 1.365 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.093 -0.973 2.714 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.930 -1.571 3.207 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.139 -1.835 2.355 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.332 -0.038 0.789 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -3.290 0.147 -0.206 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.497 0.363 1.419 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -4.760 0.245 2.613 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.563 0.916 0.441 0.00 0.00 +0.162 C ATOM 12 N LIG 1 -5.038 1.232 -0.902 0.00 0.00 -0.283 N ATOM 13 C LIG 1 -4.484 2.445 -1.311 0.00 0.00 +0.320 C ATOM 14 O LIG 1 -4.188 2.609 -2.500 0.00 0.00 -0.266 OA ATOM 15 C LIG 1 -5.493 0.264 -1.890 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -6.085 -0.874 -1.075 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -6.616 -0.164 0.167 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C LIG 1 -4.269 3.549 -0.247 0.00 0.00 +0.470 C ATOM 19 F LIG 1 -3.601 3.082 0.843 0.00 0.00 -0.162 F ATOM 20 F LIG 1 -3.555 4.611 -0.708 0.00 0.00 -0.162 F ATOM 21 F LIG 1 -5.451 4.045 0.213 0.00 0.00 -0.162 F ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 1.228 -1.776 0.075 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 2.344 -0.925 0.472 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.057 0.048 0.528 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 6.873 0.417 -0.608 0.00 0.00 +0.063 A ATOM 26 C LIG 1 5.736 -0.370 -0.890 0.00 0.00 +0.088 A ATOM 27 C LIG 1 4.626 -0.239 -0.033 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.494 -1.024 -0.338 0.00 0.00 +0.130 A ATOM 29 N LIG 1 3.478 -1.889 -1.363 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 4.578 -1.948 -2.110 0.00 0.00 +0.223 A ATOM 31 C LIG 1 4.683 0.640 1.079 0.00 0.00 +0.013 A ATOM 32 C LIG 1 5.813 1.400 1.341 0.00 0.00 +0.002 A ATOM 33 N LIG 1 5.693 -1.229 -1.933 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 6.905 1.291 0.496 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 8.145 -0.411 -2.544 0.00 0.00 -0.325 N ATOM 36 H LIG 1 8.988 -0.454 -3.097 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 7.355 -1.005 -2.777 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 8.118 0.388 -1.440 0.00 0.00 +0.244 C ATOM 39 O LIG 1 9.099 1.065 -1.152 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7