REMARK Name = BDB017755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.579 -0.699 -0.468 0.00 0.00 -0.010 A ATOM 2 C LIG 1 2.362 -1.634 -1.254 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.994 -1.486 -2.587 0.00 0.00 +0.050 A ATOM 4 C LIG 1 2.574 -2.214 -3.631 0.00 0.00 +0.064 A ATOM 5 C LIG 1 3.543 -3.151 -3.290 0.00 0.00 +0.125 A ATOM 6 C LIG 1 3.937 -3.346 -1.973 0.00 0.00 +0.039 A ATOM 7 F LIG 1 4.118 -3.882 -4.257 0.00 0.00 -0.205 F ATOM 8 N LIG 1 1.029 -0.526 -2.614 0.00 0.00 -0.351 N ATOM 9 H LIG 1 0.583 -0.164 -3.446 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 3.359 -2.590 -0.949 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.653 -0.135 -1.344 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.476 0.753 -1.295 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -1.578 0.779 -0.461 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -2.400 1.815 -0.884 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -1.782 2.307 -2.026 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -2.368 3.356 -2.751 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -3.570 3.882 -2.287 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -4.177 3.405 -1.133 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -4.152 4.877 -2.966 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -3.598 2.363 -0.399 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.619 1.633 -2.271 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -1.851 -0.028 0.707 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -2.468 -1.428 0.510 0.00 0.00 +0.099 C ATOM 24 N LIG 1 -3.755 -1.509 -0.202 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -4.873 -0.861 0.302 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -4.781 -0.240 1.369 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -3.817 -2.758 -0.968 0.00 0.00 +0.145 C ATOM 28 C LIG 1 -2.577 -3.542 -0.552 0.00 0.00 +0.185 C ATOM 29 F LIG 1 -2.124 -4.307 -1.568 0.00 0.00 -0.244 F ATOM 30 C LIG 1 -1.587 -2.438 -0.226 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 -6.221 -0.952 -0.484 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 -7.308 -0.786 0.505 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -7.419 -1.557 1.151 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -7.740 0.449 0.985 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -7.393 1.518 0.492 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -8.757 0.304 2.151 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -10.062 -0.319 1.652 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -8.948 1.544 2.933 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -9.455 1.319 3.785 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -9.694 2.595 2.238 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -6.337 -0.041 -1.738 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -7.726 -0.169 -2.383 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -5.294 -0.348 -2.816 0.00 0.00 +0.009 C ENDBRANCH 31 41 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 1.798 -0.519 1.012 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 4.831 0.443 0.902 0.00 0.00 +0.236 C ATOM 46 N LIG 1 3.694 1.233 0.876 0.00 0.00 -0.294 N ATOM 47 C LIG 1 2.435 0.800 1.497 0.00 0.00 +0.083 C ATOM 48 C LIG 1 1.518 2.020 1.365 0.00 0.00 +0.061 C ATOM 49 C LIG 1 2.490 3.174 1.518 0.00 0.00 +0.185 C ATOM 50 F LIG 1 1.968 4.302 0.982 0.00 0.00 -0.244 F ATOM 51 C LIG 1 3.706 2.693 0.735 0.00 0.00 +0.145 C ATOM 52 O LIG 1 4.809 -0.713 1.336 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 6.151 1.041 0.329 0.00 0.00 +0.162 C BRANCH 53 55 ATOM 54 C LIG 1 7.745 0.444 2.110 0.00 0.00 +0.230 C ATOM 55 N LIG 1 7.263 0.237 0.829 0.00 0.00 -0.302 N ATOM 56 H LIG 1 7.257 -0.732 0.546 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 7.470 1.431 2.792 0.00 0.00 -0.274 OA BRANCH 54 58 ATOM 58 C LIG 1 8.689 -0.677 2.612 0.00 0.00 +0.137 C ATOM 59 C LIG 1 8.301 -1.026 4.049 0.00 0.00 +0.034 C BRANCH 58 61 ATOM 60 C LIG 1 11.062 -1.234 2.728 0.00 0.00 +0.101 C ATOM 61 N LIG 1 10.079 -0.193 2.480 0.00 0.00 -0.309 NA ATOM 62 H LIG 1 10.214 0.571 3.150 0.00 0.00 +0.122 HD ENDBRANCH 58 61 ENDBRANCH 54 58 ENDBRANCH 53 55 BRANCH 53 63 ATOM 63 C LIG 1 6.123 1.115 -1.217 0.00 0.00 +0.012 C ATOM 64 C LIG 1 7.141 2.147 -1.717 0.00 0.00 +0.009 C ATOM 65 C LIG 1 6.390 -0.234 -1.897 0.00 0.00 +0.009 C ENDBRANCH 53 63 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15