REMARK Name = BDB041759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.402 -1.088 0.105 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -0.941 -0.017 1.077 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -1.896 -0.692 2.107 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.926 -0.294 3.276 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.833 -1.648 1.619 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.684 -2.073 0.285 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.524 -2.817 -0.549 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.256 -2.516 -1.854 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.036 -1.979 -1.823 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.602 -1.734 -0.510 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.886 0.930 -2.267 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.971 0.617 -1.247 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.581 -0.708 -0.991 0.00 0.00 -0.037 A ATOM 14 C LIG 1 1.192 -1.726 -1.752 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.092 -1.428 -2.772 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.427 -0.104 -3.038 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.303 2.363 -2.503 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.171 2.777 -0.968 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.711 2.549 -2.243 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.371 2.172 -2.911 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.462 3.005 0.004 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.454 3.324 -1.656 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.646 2.629 -0.834 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.128 1.772 0.306 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.336 0.377 -0.112 0.00 0.00 -0.290 NA ATOM 26 C LIG 1 7.105 -0.414 0.890 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.483 -1.749 0.216 0.00 0.00 +0.179 C ATOM 28 O LIG 1 6.229 -2.484 0.163 0.00 0.00 -0.374 OA ATOM 29 C LIG 1 5.268 -1.566 0.750 0.00 0.00 +0.134 C ATOM 30 C LIG 1 6.054 -0.911 1.864 0.00 0.00 +0.054 C ATOM 31 C LIG 1 5.057 -0.393 -0.226 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.462 -3.842 -0.267 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.302 -4.673 0.846 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.222 -5.694 1.094 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.287 -5.905 0.219 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.426 -5.108 -0.917 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.509 -4.086 -1.169 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -1.729 1.045 0.416 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -2.522 0.740 -0.137 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.754 2.331 0.906 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -1.038 2.729 1.815 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.744 3.246 0.273 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.295 4.274 1.048 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -4.232 5.160 0.494 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -4.606 4.999 -0.850 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.046 3.986 -1.629 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.113 3.111 -1.071 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -4.861 6.248 1.330 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -6.117 5.919 1.737 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.164 6.541 2.461 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.987 7.424 0.655 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.004 -1.871 2.469 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -3.713 -2.722 3.700 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11