REMARK Name = BDB041633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.528 -2.500 -0.464 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.444 -1.614 0.134 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.119 -0.347 0.579 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.351 0.299 0.807 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.380 -0.511 0.538 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.594 1.704 1.218 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.719 0.136 0.679 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.242 -1.075 0.648 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.820 -1.736 0.329 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.174 -2.099 -0.440 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.678 -2.569 -1.204 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.477 1.151 -0.436 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.290 2.294 -0.129 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.689 3.207 -1.113 0.00 0.00 +0.034 A ATOM 15 C LIG 1 0.258 3.011 -2.422 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.525 1.900 -2.745 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.877 0.969 -1.767 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 1.538 4.253 -0.701 0.00 0.00 -0.282 N ATOM 19 H LIG 1 1.815 4.234 0.277 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 2.183 5.195 -1.498 0.00 0.00 +0.267 C ATOM 21 O LIG 1 2.046 5.300 -2.716 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 3.056 6.179 -0.705 0.00 0.00 +0.342 C ATOM 23 CL LIG 1 4.011 5.305 0.522 0.00 0.00 -0.075 Cl ATOM 24 F LIG 1 3.914 6.883 -1.495 0.00 0.00 -0.218 F ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 25 ATOM 25 C LIG 1 -4.632 -2.894 0.466 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -4.083 -4.113 0.878 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.902 -5.235 1.025 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -6.271 -5.140 0.779 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.829 -3.919 0.405 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -6.016 -2.794 0.259 0.00 0.00 +0.028 A ENDBRANCH 9 25 BRANCH 8 31 ATOM 31 N LIG 1 1.647 -0.710 0.440 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.086 -1.084 -0.397 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 2.340 0.076 1.325 0.00 0.00 +0.245 C ATOM 34 O LIG 1 1.880 0.423 2.407 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 3.681 0.552 0.894 0.00 0.00 +0.037 A ATOM 36 C LIG 1 4.617 0.889 1.881 0.00 0.00 +0.025 A ATOM 37 C LIG 1 5.876 1.403 1.529 0.00 0.00 +0.056 A ATOM 38 C LIG 1 6.183 1.571 0.170 0.00 0.00 +0.012 A ATOM 39 C LIG 1 5.247 1.250 -0.815 0.00 0.00 +0.001 A ATOM 40 C LIG 1 3.996 0.746 -0.456 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 6.878 1.748 2.603 0.00 0.00 +0.417 C ATOM 42 F LIG 1 6.328 2.452 3.631 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.920 2.500 2.153 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.433 0.638 3.164 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 8 31 BRANCH 1 46 ATOM 45 C LIG 1 -1.356 -4.870 -1.265 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.909 -3.469 -1.501 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8