REMARK Name = BDB037657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.498 0.178 -0.221 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.511 -0.629 0.356 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.354 -0.543 1.587 0.00 0.00 +0.057 C ATOM 4 C LIG 1 2.792 -0.945 1.188 0.00 0.00 +0.167 C ATOM 5 C LIG 1 2.840 -2.273 0.393 0.00 0.00 +0.242 C ATOM 6 N LIG 1 1.799 -2.548 -0.525 0.00 0.00 -0.255 N ATOM 7 O LIG 1 3.861 -2.970 0.441 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.703 -1.666 -0.542 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.383 -1.590 -1.411 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -0.891 -0.328 -1.404 0.00 0.00 -0.168 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.073 -2.592 -2.140 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -1.126 -3.907 -1.667 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.837 -4.877 -2.377 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.513 -4.532 -3.547 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.497 -3.213 -3.999 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.790 -2.240 -3.292 0.00 0.00 +0.028 A ENDBRANCH 9 11 BRANCH 4 17 ATOM 17 N LIG 1 3.470 0.067 0.358 0.00 0.00 -0.299 N ATOM 18 H LIG 1 3.352 -0.007 -0.643 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 4.441 0.895 0.871 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.772 0.906 2.050 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.114 1.804 -0.098 0.00 0.00 +0.037 A ATOM 22 C LIG 1 6.424 2.217 0.181 0.00 0.00 +0.025 A ATOM 23 C LIG 1 7.108 3.075 -0.695 0.00 0.00 +0.056 A ATOM 24 C LIG 1 6.449 3.533 -1.846 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.138 3.137 -2.119 0.00 0.00 +0.001 A ATOM 26 C LIG 1 4.469 2.276 -1.247 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 8.512 3.529 -0.378 0.00 0.00 +0.417 C ATOM 28 F LIG 1 9.250 2.580 0.261 0.00 0.00 -0.166 F ATOM 29 F LIG 1 8.532 4.628 0.425 0.00 0.00 -0.166 F ATOM 30 F LIG 1 9.226 3.866 -1.489 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 4 17 BRANCH 3 31 ATOM 31 C LIG 1 1.336 0.755 2.358 0.00 0.00 -0.001 C ATOM 32 C LIG 1 0.368 0.968 3.499 0.00 0.00 +0.004 C ATOM 33 C LIG 1 1.827 0.781 3.788 0.00 0.00 +0.004 C ENDBRANCH 3 31 BRANCH 6 34 ATOM 34 C LIG 1 2.107 -3.542 -1.558 0.00 0.00 +0.112 C ATOM 35 C LIG 1 2.134 -4.977 -1.044 0.00 0.00 +0.025 C ENDBRANCH 6 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.127 1.454 0.251 0.00 0.00 +0.162 C BRANCH 36 38 ATOM 37 C LIG 1 -3.318 0.902 1.194 0.00 0.00 +0.241 C ATOM 38 N LIG 1 -2.566 1.320 0.126 0.00 0.00 -0.306 N ATOM 39 H LIG 1 -2.869 1.044 -0.799 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -2.892 0.820 2.340 0.00 0.00 -0.271 OA BRANCH 37 42 ATOM 41 C LIG 1 -5.214 -0.559 1.474 0.00 0.00 +0.019 C ATOM 42 C LIG 1 -4.720 0.522 0.844 0.00 0.00 +0.021 C BRANCH 42 43 ATOM 43 C LIG 1 -5.464 1.419 -0.118 0.00 0.00 +0.124 C BRANCH 43 44 ATOM 44 N LIG 1 -6.924 1.204 -0.167 0.00 0.00 -0.298 NA ATOM 45 C LIG 1 -7.557 2.141 -1.124 0.00 0.00 +0.086 C ATOM 46 C LIG 1 -7.864 3.104 0.031 0.00 0.00 +0.031 C ATOM 47 C LIG 1 -7.602 1.904 0.951 0.00 0.00 +0.086 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 11