REMARK Name = BDB037363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.092 -1.666 1.620 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.790 -1.550 1.097 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.366 -0.517 0.281 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.050 -0.558 0.354 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.468 -1.613 1.077 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.328 0.462 -0.310 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.749 -0.141 -0.273 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.339 -2.328 1.337 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.030 -0.731 1.133 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.049 -0.415 1.755 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.834 0.786 -1.710 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.481 2.112 -2.026 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.028 2.444 -3.304 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.067 1.458 -4.277 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.496 1.780 -5.504 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.281 0.145 -3.996 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.732 -0.192 -2.718 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.451 -3.703 1.680 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.651 -4.186 2.220 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.780 -5.539 2.543 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.723 -6.417 2.309 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.460 -5.948 1.740 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.595 -4.596 1.417 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.792 0.848 -0.563 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.173 1.347 0.232 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.397 0.921 -1.795 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.038 0.263 -2.764 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.533 1.873 -1.921 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.408 2.135 -0.858 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.470 3.043 -1.018 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.652 3.666 -2.263 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.790 3.394 -3.327 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.736 2.497 -3.157 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.424 3.307 0.121 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.407 2.370 0.201 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.805 3.306 1.335 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.055 4.510 0.028 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.547 -3.243 2.908 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.378 -2.265 2.931 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.043 0.420 -0.206 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 3.286 0.299 0.521 0.00 0.00 -0.306 N ATOM 42 H LIG 1 3.426 -0.588 0.990 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.319 1.162 0.299 0.00 0.00 +0.241 C ATOM 44 O LIG 1 4.239 2.167 -0.395 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 5.553 0.810 1.023 0.00 0.00 +0.024 C ATOM 46 C LIG 1 5.566 0.250 2.406 0.00 0.00 +0.041 C ATOM 47 C LIG 1 7.004 0.521 2.854 0.00 0.00 +0.010 C ATOM 48 C LIG 1 7.831 0.654 1.573 0.00 0.00 +0.043 C ATOM 49 C LIG 1 6.794 1.020 0.567 0.00 0.00 +0.045 C BRANCH 49 50 ATOM 50 C LIG 1 7.134 1.494 -0.778 0.00 0.00 +0.335 C ATOM 51 O LIG 1 6.720 0.986 -1.806 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 O LIG 1 8.008 2.525 -0.673 0.00 0.00 -0.465 OA ATOM 53 C LIG 1 8.385 3.078 -1.933 0.00 0.00 +0.280 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11